N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide

C25H24N8O3S2 — CID 20635436

IUPACN-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(-c5nn[nH]n5)cc4)s3)c2)CC1
InChIInChI=1S/C25H24N8O3S2/c1-16(34)32-9-11-33(12-10-32)24(36)20-4-2-3-17(13-20)15-37-21-14-26-25(38-21)27-23(35)19-7-5-18(6-8-19)22-28-30-31-29-22/h2-8,13-14H,9-12,15H2,1H3,(H,26,27,35)(H,28,29,30,31)
InChIKeyCUQXNSIMNBALKS-UHFFFAOYSA-N
MW548.65 g/mol
LogP3.17
Rot. Bonds7

About N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide

N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide (PubChem CID 20635436) has the molecular formula C25H24N8O3S2 and a molecular weight of 548.65 g/mol. Its IUPAC name is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide
PubChem CID20635436
Molecular FormulaC25H24N8O3S2
Molecular Weight548.65 g/mol
Exact Mass548.14
IUPAC NameN-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide
SMILESCC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(-c5nn[nH]n5)cc4)s3)c2)CC1
InChIInChI=1S/C25H24N8O3S2/c1-16(34)32-9-11-33(12-10-32)24(36)20-4-2-3-17(13-20)15-37-21-14-26-25(38-21)27-23(35)19-7-5-18(6-8-19)22-28-30-31-29-22/h2-8,13-14H,9-12,15H2,1H3,(H,26,27,35)(H,28,29,30,31)
InChIKeyCUQXNSIMNBALKS-UHFFFAOYSA-N
XLogP3.17
TPSA137.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.65
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide?
The IUPAC name of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide (CID 20635436) is N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide.
What is the SMILES notation for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide?
The canonical SMILES for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide is CC(=O)N1CCN(C(=O)c2cccc(CSc3cnc(NC(=O)c4ccc(-c5nn[nH]n5)cc4)s3)c2)CC1.
What is the InChIKey of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide?
The InChIKey is CUQXNSIMNBALKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O3S2/c1-16(34)32-9-11-33(12-10-32)24(36)20-4-2-3-17(13-20)15-37-21-14-26-25(38-21)27-23(35)19-7-5-18(6-8-19)22-28-30-31-29-22/h2-8,13-14H,9-12,15H2,1H3,(H,26,27,35)(H,28,29,30,31).
What are the key properties of N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide?
N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide has a molecular weight of 548.65 g/mol, XLogP of 3.17, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[3-(4-acetylpiperazine-1-carbonyl)phenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-(2H-tetrazol-5-yl)benzamide is sourced from PubChem (CID 20635436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).