N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide

C25H30N2O3S — CID 71449468

IUPACN-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC(CC)CO)c(=O)c2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C25H30N2O3S/c1-3-5-9-14-27-16-22(25(30)26-18(4-2)17-28)24(29)21-13-12-20(15-23(21)27)31-19-10-7-6-8-11-19/h6-8,10-13,15-16,18,28H,3-5,9,14,17H2,1-2H3,(H,26,30)
InChIKeyGVRGHSATAUDCBX-UHFFFAOYSA-N
MW438.59 g/mol
LogP4.84
Rot. Bonds10

About N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide

N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide (PubChem CID 71449468) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
PubChem CID71449468
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC NameN-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
SMILESCCCCCn1cc(C(=O)NC(CC)CO)c(=O)c2ccc(Sc3ccccc3)cc21
InChIInChI=1S/C25H30N2O3S/c1-3-5-9-14-27-16-22(25(30)26-18(4-2)17-28)24(29)21-13-12-20(15-23(21)27)31-19-10-7-6-8-11-19/h6-8,10-13,15-16,18,28H,3-5,9,14,17H2,1-2H3,(H,26,30)
InChIKeyGVRGHSATAUDCBX-UHFFFAOYSA-N
XLogP4.84
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-oxo-1-pentyl-7-phenylsulfanyl-N-propan-2-ylquinoline-3-carboxamide
CID 71449467
N-(1-adamantyl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide
CID 25034605
4-oxo-1-pentyl-N-[(1R)-1-phenylethyl]-7-pyrrolidin-1-ylquinoline-3-carboxamide
CID 25033665
N-[1-(1-adamantyl)ethyl]-7-chloro-4-oxo-1-pentylquinoline-3-carboxamide
CID 23636259
N-[(2R)-1-hydroxybutan-2-yl]-1-methylindole-3-carboxamide
CID 93033635
1-octyl-4-oxo-7-(trifluoromethyl)quinoline-3-carboxylic acid
CID 142567534
N-(3,3-dimethyl-2-oxobutyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 71019902
1-(2-methoxyethyl)-4-oxo-7-phenylsulfanyl-N-[(1R,2S,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]quinoline-3-carboxamide
CID 71541132
N-(4-methoxyphenyl)-4-oxo-1-pentylquinoline-3-carboxamide
CID 11523434
N-[(4-methoxyphenyl)methyl]-4-oxo-1-pentylquinoline-3-carboxamide
CID 11639466
N-[(2S)-1-hydroxybutan-2-yl]benzamide
CID 13129547
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide?
The IUPAC name of N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide (CID 71449468) is N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide.
What is the SMILES notation for N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide?
The canonical SMILES for N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide is CCCCCn1cc(C(=O)NC(CC)CO)c(=O)c2ccc(Sc3ccccc3)cc21.
What is the InChIKey of N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide?
The InChIKey is GVRGHSATAUDCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-3-5-9-14-27-16-22(25(30)26-18(4-2)17-28)24(29)21-13-12-20(15-23(21)27)31-19-10-7-6-8-11-19/h6-8,10-13,15-16,18,28H,3-5,9,14,17H2,1-2H3,(H,26,30).
What are the key properties of N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide?
N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide has a molecular weight of 438.59 g/mol, XLogP of 4.84, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-hydroxybutan-2-yl)-4-oxo-1-pentyl-7-phenylsulfanylquinoline-3-carboxamide is sourced from PubChem (CID 71449468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).