N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide

C24H31N5O3S2 — CID 19012991

IUPACN-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide
SMILESCc1cnc2c(S(=O)(=O)NC(CCCSc3ncc[nH]3)C(=O)N3CCC(C)CC3)cccc2c1
InChIInChI=1S/C24H31N5O3S2/c1-17-8-12-29(13-9-17)23(30)20(6-4-14-33-24-25-10-11-26-24)28-34(31,32)21-7-3-5-19-15-18(2)16-27-22(19)21/h3,5,7,10-11,15-17,20,28H,4,6,8-9,12-14H2,1-2H3,(H,25,26)
InChIKeyVJHLGMDZWOWLAB-UHFFFAOYSA-N
MW501.68 g/mol
LogP3.74
Rot. Bonds9

About N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide

N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide (PubChem CID 19012991) has the molecular formula C24H31N5O3S2 and a molecular weight of 501.68 g/mol. Its IUPAC name is N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide
PubChem CID19012991
Molecular FormulaC24H31N5O3S2
Molecular Weight501.68 g/mol
Exact Mass501.19
IUPAC NameN-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide
SMILESCc1cnc2c(S(=O)(=O)NC(CCCSc3ncc[nH]3)C(=O)N3CCC(C)CC3)cccc2c1
InChIInChI=1S/C24H31N5O3S2/c1-17-8-12-29(13-9-17)23(30)20(6-4-14-33-24-25-10-11-26-24)28-34(31,32)21-7-3-5-19-15-18(2)16-27-22(19)21/h3,5,7,10-11,15-17,20,28H,4,6,8-9,12-14H2,1-2H3,(H,25,26)
InChIKeyVJHLGMDZWOWLAB-UHFFFAOYSA-N
XLogP3.74
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.68
LogP ≤ 53.74
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-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide?
The IUPAC name of N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide (CID 19012991) is N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide.
What is the SMILES notation for N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide?
The canonical SMILES for N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide is Cc1cnc2c(S(=O)(=O)NC(CCCSc3ncc[nH]3)C(=O)N3CCC(C)CC3)cccc2c1.
What is the InChIKey of N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide?
The InChIKey is VJHLGMDZWOWLAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S2/c1-17-8-12-29(13-9-17)23(30)20(6-4-14-33-24-25-10-11-26-24)28-34(31,32)21-7-3-5-19-15-18(2)16-27-22(19)21/h3,5,7,10-11,15-17,20,28H,4,6,8-9,12-14H2,1-2H3,(H,25,26).
What are the key properties of N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide?
N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide has a molecular weight of 501.68 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(1H-imidazol-2-ylsulfanyl)-1-(4-methylpiperidin-1-yl)-1-oxopentan-2-yl]-3-methylquinoline-8-sulfonamide is sourced from PubChem (CID 19012991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).