2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

C45H42N14O3S2 — CID 143665880

IUPAC2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CC4CNCC4C3c3ccc(-c4cnn(-c5nc(C(=O)Nc6cnccc6N6CCNCC6)cs5)c4)cc3)cs2)c2ccccc21
InChIInChI=1S/C45H42N14O3S2/c1-55-38-4-2-3-5-39(38)59(45(55)62)44-54-35(26-64-44)42(61)52-33-22-48-13-11-37(33)57-23-30-18-49-20-31(30)40(57)28-8-6-27(7-9-28)29-19-50-58(24-29)43-53-34(25-63-43)41(60)51-32-21-47-12-10-36(32)56-16-14-46-15-17-56/h2-13,19,21-22,24-26,30-31,40,46,49H,14-18,20,23H2,1H3,(H,51,60)(H,52,61)
InChIKeyUCIXXPXXIQGOFT-UHFFFAOYSA-N
MW891.06 g/mol
LogP5.20
Rot. Bonds10

About 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide

2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (PubChem CID 143665880) has the molecular formula C45H42N14O3S2 and a molecular weight of 891.06 g/mol. Its IUPAC name is 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
PubChem CID143665880
Molecular FormulaC45H42N14O3S2
Molecular Weight891.06 g/mol
Exact Mass890.30
IUPAC Name2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
SMILESCn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CC4CNCC4C3c3ccc(-c4cnn(-c5nc(C(=O)Nc6cnccc6N6CCNCC6)cs5)c4)cc3)cs2)c2ccccc21
InChIInChI=1S/C45H42N14O3S2/c1-55-38-4-2-3-5-39(38)59(45(55)62)44-54-35(26-64-44)42(61)52-33-22-48-13-11-37(33)57-23-30-18-49-20-31(30)40(57)28-8-6-27(7-9-28)29-19-50-58(24-29)43-53-34(25-63-43)41(60)51-32-21-47-12-10-36(32)56-16-14-46-15-17-56/h2-13,19,21-22,24-26,30-31,40,46,49H,14-18,20,23H2,1H3,(H,51,60)(H,52,61)
InChIKeyUCIXXPXXIQGOFT-UHFFFAOYSA-N
XLogP5.20
TPSA185.05 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500891.06
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Analyze 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-(4-piperazin-1-yl-3-pyridinyl)-2-[4-(3-pyrrolidin-1-ylphenyl)pyrazol-1-yl]-1,3-thiazole-4-carboxamide
CID 59332010
2-(4-phenylpyrazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332047
2-(3-methyl-2-oxo-4-pyridin-3-ylbenzimidazol-1-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332151
2-[3-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzimidazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 59332180
2-indazol-1-yl-N-[4-propan-2-yl-2-(4-pyrazin-2-ylpiperazin-1-yl)phenyl]-1,3-thiazole-4-carboxamide
CID 59332240
3-[4-[[2-[[4-[(2R)-1-cyclohexylpyrrolidin-2-yl]-1,3-thiazol-2-yl]carbamoyl]pyrrol-1-yl]methyl]-2-pyridinyl]-N-[4-[(Z)-2-pyridazin-3-ylethenyl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
CID 154695287
(11R,15S)-5-(benzylamino)-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;(11R)-5-benzyl-8-methyl-4-[(4-phenylphenyl)methyl]-11-propan-2-yl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2,5,9-trien-7-one;(11R,16S)-5-benzyl-8-methyl-4-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one
CID 157311985
2-(azetidin-1-yl)-N-[(3S)-1-(6-methylimidazo[1,2-a]pyrazin-8-yl)pyrrolidin-3-yl]-1,3-thiazole-4-carboxamide;5-cyclopentyl-N-[(3S)-1-pyrrolo[1,2-a]pyrazin-1-ylpyrrolidin-3-yl]pyrimidine-2-carboxamide;N-[(3R)-1-imidazo[1,2-a]pyrazin-8-ylpyrrolidin-3-yl]-1-phenyl-1,2,4-triazole-3-carboxamide;N-[(3S)-1-(3-methylpyrrolo[1,2-a]pyrazin-1-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1,3-thiazole-4-carboxamide
CID 158773069
3-amino-N-[3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-4-phenyl-2-pyridinyl]amino]cyclohexyl]-1-methylpyrazole-4-carboxamide;N-[(1R,3S)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-4-phenyl-2-pyridinyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide;N-[(1S,3R)-3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-4-phenyl-2-pyridinyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide;N-[3-[[6-(5,7-difluoro-1H-indol-3-yl)-3-fluoro-5-isocyano-4-phenyl-2-pyridinyl]amino]cyclohexyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 159061967
2-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(1,3-dihydroisoindol-2-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;methane;2-(2-methyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide;2-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)-N-(2-piperazin-1-ylphenyl)-1,3-thiazole-4-carboxamide
CID 159546223
4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-pyridin-2-ylbenzamide;4-[4-amino-1-(1-prop-2-enoylpyrrolidin-3-yl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(1,3-thiazol-2-yl)benzamide
CID 159978615
(11R,16S)-5-anilino-8-methyl-3-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,9-trien-7-one;(11R,16S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.7.0.02,6.011,16]hexadeca-2,5,9-trien-7-one;5-anilino-8,11,11-trimethyl-3-[[4-(1,3-thiazol-4-yl)phenyl]methyl]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9-trien-7-one;8,11,11-trimethyl-3-[(4-phenylphenyl)methyl]-5-[N-[(4-phenylphenyl)methyl]anilino]-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9-trien-7-one
CID 160025788

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide (CID 143665880) is 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is Cn1c(=O)n(-c2nc(C(=O)Nc3cnccc3N3CC4CNCC4C3c3ccc(-c4cnn(-c5nc(C(=O)Nc6cnccc6N6CCNCC6)cs5)c4)cc3)cs2)c2ccccc21.
What is the InChIKey of 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
The InChIKey is UCIXXPXXIQGOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42N14O3S2/c1-55-38-4-2-3-5-39(38)59(45(55)62)44-54-35(26-64-44)42(61)52-33-22-48-13-11-37(33)57-23-30-18-49-20-31(30)40(57)28-8-6-27(7-9-28)29-19-50-58(24-29)43-53-34(25-63-43)41(60)51-32-21-47-12-10-36(32)56-16-14-46-15-17-56/h2-13,19,21-22,24-26,30-31,40,46,49H,14-18,20,23H2,1H3,(H,51,60)(H,52,61).
What are the key properties of 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide?
2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide has a molecular weight of 891.06 g/mol, XLogP of 5.20, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[5-[3-[[2-(3-methyl-2-oxobenzimidazol-1-yl)-1,3-thiazole-4-carbonyl]amino]-4-pyridinyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-4-yl]phenyl]pyrazol-1-yl]-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143665880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).