N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide

C29H34N6OS — CID 20883689

IUPACN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C29H34N6OS/c1-21-4-5-22(2)27(18-21)35-16-14-34(15-17-35)13-3-11-31-28(36)24-8-6-23(7-9-24)20-37-29-32-25-10-12-30-19-26(25)33-29/h4-10,12,18-19H,3,11,13-17,20H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyWZUQDPRRGAUULG-UHFFFAOYSA-N
MW514.70 g/mol
LogP4.81
Rot. Bonds9

About N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide

N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide (PubChem CID 20883689) has the molecular formula C29H34N6OS and a molecular weight of 514.70 g/mol. Its IUPAC name is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide
PubChem CID20883689
Molecular FormulaC29H34N6OS
Molecular Weight514.70 g/mol
Exact Mass514.25
IUPAC NameN-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide
SMILESCc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1
InChIInChI=1S/C29H34N6OS/c1-21-4-5-22(2)27(18-21)35-16-14-34(15-17-35)13-3-11-31-28(36)24-8-6-23(7-9-24)20-37-29-32-25-10-12-30-19-26(25)33-29/h4-10,12,18-19H,3,11,13-17,20H2,1-2H3,(H,31,36)(H,32,33)
InChIKeyWZUQDPRRGAUULG-UHFFFAOYSA-N
XLogP4.81
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide?
The IUPAC name of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide (CID 20883689) is N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide.
What is the SMILES notation for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide?
The canonical SMILES for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide is Cc1ccc(C)c(N2CCN(CCCNC(=O)c3ccc(CSc4nc5ccncc5[nH]4)cc3)CC2)c1.
What is the InChIKey of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide?
The InChIKey is WZUQDPRRGAUULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6OS/c1-21-4-5-22(2)27(18-21)35-16-14-34(15-17-35)13-3-11-31-28(36)24-8-6-23(7-9-24)20-37-29-32-25-10-12-30-19-26(25)33-29/h4-10,12,18-19H,3,11,13-17,20H2,1-2H3,(H,31,36)(H,32,33).
What are the key properties of N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide?
N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide has a molecular weight of 514.70 g/mol, XLogP of 4.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(2,5-dimethylphenyl)piperazin-1-yl]propyl]-4-(3H-imidazo[4,5-c]pyridin-2-ylsulfanylmethyl)benzamide is sourced from PubChem (CID 20883689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).