2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

C45H46N10O5S — CID 74333189

IUPAC2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(C=Cc4cc5ccccc5nc4On4nnc5ccccc54)cc3)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C45H46N10O5S/c1-29(2)12-19-39-40(43(58)46-20-21-54-22-24-59-25-23-54)49-45(61-39)50-42(57)38-27-34(28-53(38)3)47-41(56)31-16-13-30(14-17-31)15-18-33-26-32-8-4-5-9-35(32)48-44(33)60-55-37-11-7-6-10-36(37)51-52-55/h4-11,13-18,26-29H,12,19-25H2,1-3H3,(H,46,58)(H,47,56)(H,49,50,57)
InChIKeyKZKYHZJGEXYTQT-UHFFFAOYSA-N
MW839.00 g/mol
LogP6.94
Rot. Bonds15

About 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide

2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (PubChem CID 74333189) has the molecular formula C45H46N10O5S and a molecular weight of 839.00 g/mol. Its IUPAC name is 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
PubChem CID74333189
Molecular FormulaC45H46N10O5S
Molecular Weight839.00 g/mol
Exact Mass838.34
IUPAC Name2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
SMILESCC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(C=Cc4cc5ccccc5nc4On4nnc5ccccc54)cc3)cn2C)nc1C(=O)NCCN1CCOCC1
InChIInChI=1S/C45H46N10O5S/c1-29(2)12-19-39-40(43(58)46-20-21-54-22-24-59-25-23-54)49-45(61-39)50-42(57)38-27-34(28-53(38)3)47-41(56)31-16-13-30(14-17-31)15-18-33-26-32-8-4-5-9-35(32)48-44(33)60-55-37-11-7-6-10-36(37)51-52-55/h4-11,13-18,26-29H,12,19-25H2,1-3H3,(H,46,58)(H,47,56)(H,49,50,57)
InChIKeyKZKYHZJGEXYTQT-UHFFFAOYSA-N
XLogP6.94
TPSA170.42 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.00
LogP ≤ 56.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

5-(3-methylbutyl)-2-[[1-methyl-4-[[4-(2-quinolin-2-ylethenyl)benzoyl]amino]pyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide
CID 74111021
2-[2-(4-methoxyphenyl)ethenyl]-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]quinoline-6-carboxamide
CID 67392648
N-[3-(dimethylamino)propyl]-2-[[4-[[3-[(E)-2-(3-methoxyphenyl)ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-1,3-thiazole-4-carboxamide
CID 23729592
N-[5-[[3-imino-3-[2-(4-methylpiperazin-1-yl)ethylamino]propyl]carbamoyl]-1-methylpyrrol-3-yl]-1-methyl-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170575806
2-[[4-[[amino-(4-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155544144
1-methyl-N-[1-methyl-5-(4-pyrrolidin-1-ylbutylcarbamoyl)pyrrol-3-yl]-4-[[4-[(E)-2-quinolin-3-ylethenyl]benzoyl]amino]pyrrole-2-carboxamide
CID 170326009
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]-1H-indole-2-carboxamide
CID 10952359
2-[[4-[[amino-(3-methoxyphenyl)methylidene]amino]-1-methylpyrrole-2-carbonyl]amino]-N-(2-morpholin-4-ylethyl)-5-(2-phenylethyl)-1,3-thiazole-4-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155562511
4-(furan-3-carbonylamino)-1-methyl-N-[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyrrole-2-carboxamide
CID 11146356
4-[(E)-2-[4-[[4-[(3-methoxybenzoyl)amino]benzoyl]amino]-1-methylpyrrol-2-yl]ethenyl]-1-methyl-N-(2-morpholin-4-ylethyl)pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 42611647
N-[1-methyl-5-[[1-methyl-5-[[1-methyl-5-(2-morpholin-4-ylethylcarbamoyl)pyrrol-3-yl]carbamoyl]pyrrol-3-yl]carbamoyl]pyrrol-3-yl]pyridine-2-carboxamide
CID 10984873
4-[[4-[(E)-2-(2,1,3-benzoxadiazol-5-yl)ethenyl]benzoyl]amino]-N-[5-[2-[4-(2-methoxyethoxy)piperidin-1-yl]ethylcarbamoyl]-1-methylpyrrol-3-yl]-1-methylpyrrole-2-carboxamide;sulfuric acid
CID 155539445

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide (CID 74333189) is 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is CC(C)CCc1sc(NC(=O)c2cc(NC(=O)c3ccc(C=Cc4cc5ccccc5nc4On4nnc5ccccc54)cc3)cn2C)nc1C(=O)NCCN1CCOCC1.
What is the InChIKey of 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
The InChIKey is KZKYHZJGEXYTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N10O5S/c1-29(2)12-19-39-40(43(58)46-20-21-54-22-24-59-25-23-54)49-45(61-39)50-42(57)38-27-34(28-53(38)3)47-41(56)31-16-13-30(14-17-31)15-18-33-26-32-8-4-5-9-35(32)48-44(33)60-55-37-11-7-6-10-36(37)51-52-55/h4-11,13-18,26-29H,12,19-25H2,1-3H3,(H,46,58)(H,47,56)(H,49,50,57).
What are the key properties of 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide?
2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide has a molecular weight of 839.00 g/mol, XLogP of 6.94, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-[2-[2-(benzotriazol-1-yloxy)quinolin-3-yl]ethenyl]benzoyl]amino]-1-methylpyrrole-2-carbonyl]amino]-5-(3-methylbutyl)-N-(2-morpholin-4-ylethyl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 74333189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).