N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide

C31H42N6O3S2 — CID 20635405

IUPACN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)[nH]4)s3)cc(C)c2C)CC1
InChIInChI=1S/C31H42N6O3S2/c1-19-14-23(15-25(20(19)2)29(40)37-12-10-36(11-13-37)22(4)38)18-41-27-17-33-30(42-27)35-28(39)26-9-8-24(34-26)16-32-21(3)31(5,6)7/h8-9,14-15,17,21,32,34H,10-13,16,18H2,1-7H3,(H,33,35,39)
InChIKeyQTCWXZNSCOYHQN-UHFFFAOYSA-N
MW610.85 g/mol
LogP5.46
Rot. Bonds9

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide (PubChem CID 20635405) has the molecular formula C31H42N6O3S2 and a molecular weight of 610.85 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide
PubChem CID20635405
Molecular FormulaC31H42N6O3S2
Molecular Weight610.85 g/mol
Exact Mass610.28
IUPAC NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)[nH]4)s3)cc(C)c2C)CC1
InChIInChI=1S/C31H42N6O3S2/c1-19-14-23(15-25(20(19)2)29(40)37-12-10-36(11-13-37)22(4)38)18-41-27-17-33-30(42-27)35-28(39)26-9-8-24(34-26)16-32-21(3)31(5,6)7/h8-9,14-15,17,21,32,34H,10-13,16,18H2,1-7H3,(H,33,35,39)
InChIKeyQTCWXZNSCOYHQN-UHFFFAOYSA-N
XLogP5.46
TPSA110.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.85
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide (CID 20635405) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide is CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc(CNC(C)C(C)(C)C)[nH]4)s3)cc(C)c2C)CC1.
What is the InChIKey of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is QTCWXZNSCOYHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N6O3S2/c1-19-14-23(15-25(20(19)2)29(40)37-12-10-36(11-13-37)22(4)38)18-41-27-17-33-30(42-27)35-28(39)26-9-8-24(34-26)16-32-21(3)31(5,6)7/h8-9,14-15,17,21,32,34H,10-13,16,18H2,1-7H3,(H,33,35,39).
What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide?
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 610.85 g/mol, XLogP of 5.46, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-5-[(3,3-dimethylbutan-2-ylamino)methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 20635405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).