N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide

C41H39N11O3S3 — CID 143665884

IUPACN-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCSc1cc2c(c(C3CNCCN3c3ccncc3NC(=O)c3csc(-c4ccccc4)n3)c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O
InChIInChI=1S/C41H39N11O3S3/c1-56-26-17-27(36-21-45-13-16-51(36)35-8-10-44-20-31(35)47-37(53)32-23-57-39(48-32)25-5-3-2-4-6-25)29-22-52(40(55)28(29)18-26)41-49-33(24-58-41)38(54)46-30-19-43-9-7-34(30)50-14-11-42-12-15-50/h2-10,17-20,23-24,36,42,45H,11-16,21-22H2,1H3,(H,46,54)(H,47,53)
InChIKeyQXXDLCWEXZDAIT-UHFFFAOYSA-N
MW830.04 g/mol
LogP6.00
Rot. Bonds10

About N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide

N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 143665884) has the molecular formula C41H39N11O3S3 and a molecular weight of 830.04 g/mol. Its IUPAC name is N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID143665884
Molecular FormulaC41H39N11O3S3
Molecular Weight830.04 g/mol
Exact Mass829.24
IUPAC NameN-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESCSc1cc2c(c(C3CNCCN3c3ccncc3NC(=O)c3csc(-c4ccccc4)n3)c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O
InChIInChI=1S/C41H39N11O3S3/c1-56-26-17-27(36-21-45-13-16-51(36)35-8-10-44-20-31(35)47-37(53)32-23-57-39(48-32)25-5-3-2-4-6-25)29-22-52(40(55)28(29)18-26)41-49-33(24-58-41)38(54)46-30-19-43-9-7-34(30)50-14-11-42-12-15-50/h2-10,17-20,23-24,36,42,45H,11-16,21-22H2,1H3,(H,46,54)(H,47,53)
InChIKeyQXXDLCWEXZDAIT-UHFFFAOYSA-N
XLogP6.00
TPSA160.61 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.04
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

2-(3-oxo-1H-isoindol-2-yl)-N-(4-piperazin-1-yl-3-pyridinyl)-1,3-thiazole-4-carboxamide
CID 24952336
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 56597899
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 56598036
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-3-yl-1,3-thiazole-4-carboxamide
CID 56600750
N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 56600953
5-methyl-N-[[3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)carbamoyl]phenyl]methyl]-2-pyridin-4-yl-1,3-thiazole-4-carboxamide
CID 56601543
N-[(6S)-6-morpholin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 88561505
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-4-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 88561715
N-[(6S)-6-(dimethylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-3-[(2R)-1-(2-pyridin-3-yl-1,3-thiazole-4-carbonyl)pyrrolidin-2-yl]benzamide
CID 88591175
N-[3-(dimethylamino)propyl]-5-isopropyl-2-[[4-[[4-(isoquinoline-3-carbonylamino)-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]thiazole-4-carboxamide
CID 23730610
3-[4-[1-[[(3R)-1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]pyrrolidin-3-yl]methyl]piperidin-4-yl]anilino]-5-(1,3-thiazol-2-yl)pyrazine-2-carboxamide
CID 172449682
N-[3-(dimethylamino)propyl]-5-isopentyl-2-[[4-[[4-(isoquinoline-3-carboximidoylamino)-1-methyl-pyrrole-2-carbonyl]amino]-1-methyl-pyrrole-2-carbonyl]amino]thiazole-4-carboxamide
CID 135745779

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 143665884) is N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide is CSc1cc2c(c(C3CNCCN3c3ccncc3NC(=O)c3csc(-c4ccccc4)n3)c1)CN(c1nc(C(=O)Nc3cnccc3N3CCNCC3)cs1)C2=O.
What is the InChIKey of N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is QXXDLCWEXZDAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39N11O3S3/c1-56-26-17-27(36-21-45-13-16-51(36)35-8-10-44-20-31(35)47-37(53)32-23-57-39(48-32)25-5-3-2-4-6-25)29-22-52(40(55)28(29)18-26)41-49-33(24-58-41)38(54)46-30-19-43-9-7-34(30)50-14-11-42-12-15-50/h2-10,17-20,23-24,36,42,45H,11-16,21-22H2,1H3,(H,46,54)(H,47,53).
What are the key properties of N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 830.04 g/mol, XLogP of 6.00, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[6-methylsulfanyl-1-oxo-2-[4-[(4-piperazin-1-yl-3-pyridinyl)carbamoyl]-1,3-thiazol-2-yl]-3H-isoindol-4-yl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143665884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).