N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide

C23H25N5O4S2 — CID 20635515

IUPACN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc[nH]3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H25N5O4S2/c1-14-11-18(32-3)16(22(31)28-9-7-27(8-10-28)15(2)29)12-19(14)33-20-13-25-23(34-20)26-21(30)17-5-4-6-24-17/h4-6,11-13,24H,7-10H2,1-3H3,(H,25,26,30)
InChIKeyPGZNWXOKFGIDJL-UHFFFAOYSA-N
MW499.62 g/mol
LogP3.50
Rot. Bonds6

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

N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (PubChem CID 20635515) has the molecular formula C23H25N5O4S2 and a molecular weight of 499.62 g/mol. Its IUPAC name is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
PubChem CID20635515
Molecular FormulaC23H25N5O4S2
Molecular Weight499.62 g/mol
Exact Mass499.13
IUPAC NameN-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide
SMILESCOc1cc(C)c(Sc2cnc(NC(=O)c3ccc[nH]3)s2)cc1C(=O)N1CCN(C(C)=O)CC1
InChIInChI=1S/C23H25N5O4S2/c1-14-11-18(32-3)16(22(31)28-9-7-27(8-10-28)15(2)29)12-19(14)33-20-13-25-23(34-20)26-21(30)17-5-4-6-24-17/h4-6,11-13,24H,7-10H2,1-3H3,(H,25,26,30)
InChIKeyPGZNWXOKFGIDJL-UHFFFAOYSA-N
XLogP3.50
TPSA107.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide (CID 20635515) is N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is COc1cc(C)c(Sc2cnc(NC(=O)c3ccc[nH]3)s2)cc1C(=O)N1CCN(C(C)=O)CC1.
What is the InChIKey of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
The InChIKey is PGZNWXOKFGIDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S2/c1-14-11-18(32-3)16(22(31)28-9-7-27(8-10-28)15(2)29)12-19(14)33-20-13-25-23(34-20)26-21(30)17-5-4-6-24-17/h4-6,11-13,24H,7-10H2,1-3H3,(H,25,26,30).
What are the key properties of N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide?
N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide has a molecular weight of 499.62 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 20635515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).