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

C24H27N5O3S2 — CID 20635392

IUPACN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc[nH]4)s3)cc(C)c2C)CC1
InChIInChI=1S/C24H27N5O3S2/c1-15-11-18(12-19(16(15)2)23(32)29-9-7-28(8-10-29)17(3)30)14-33-21-13-26-24(34-21)27-22(31)20-5-4-6-25-20/h4-6,11-13,25H,7-10,14H2,1-3H3,(H,26,27,31)
InChIKeyYOJWQVWRBNADJO-UHFFFAOYSA-N
MW497.65 g/mol
LogP3.94
Rot. Bonds6

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

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 20635392) has the molecular formula C24H27N5O3S2 and a molecular weight of 497.65 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID20635392
Molecular FormulaC24H27N5O3S2
Molecular Weight497.65 g/mol
Exact Mass497.16
IUPAC NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc[nH]4)s3)cc(C)c2C)CC1
InChIInChI=1S/C24H27N5O3S2/c1-15-11-18(12-19(16(15)2)23(32)29-9-7-28(8-10-29)17(3)30)14-33-21-13-26-24(34-21)27-22(31)20-5-4-6-25-20/h4-6,11-13,25H,7-10,14H2,1-3H3,(H,26,27,31)
InChIKeyYOJWQVWRBNADJO-UHFFFAOYSA-N
XLogP3.94
TPSA98.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.65
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (CID 20635392) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-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]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is CC(=O)N1CCN(C(=O)c2cc(CSc3cnc(NC(=O)c4ccc[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]-1H-pyrrole-2-carboxamide?
The InChIKey is YOJWQVWRBNADJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S2/c1-15-11-18(12-19(16(15)2)23(32)29-9-7-28(8-10-29)17(3)30)14-33-21-13-26-24(34-21)27-22(31)20-5-4-6-25-20/h4-6,11-13,25H,7-10,14H2,1-3H3,(H,26,27,31).
What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 497.65 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 20635392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).