N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide

C20H25N3O2S — CID 17413281

IUPACN-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESCC(C)C(C)NC(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C20H25N3O2S/c1-12(2)13(3)21-18(24)11-26-19-10-16(20(25)22-14-8-9-14)15-6-4-5-7-17(15)23-19/h4-7,10,12-14H,8-9,11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyJBTRAGRDWDMIEG-UHFFFAOYSA-N
MW371.51 g/mol
LogP3.38
Rot. Bonds7

About N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide

N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide (PubChem CID 17413281) has the molecular formula C20H25N3O2S and a molecular weight of 371.51 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
PubChem CID17413281
Molecular FormulaC20H25N3O2S
Molecular Weight371.51 g/mol
Exact Mass371.17
IUPAC NameN-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESCC(C)C(C)NC(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1
InChIInChI=1S/C20H25N3O2S/c1-12(2)13(3)21-18(24)11-26-19-10-16(20(25)22-14-8-9-14)15-6-4-5-7-17(15)23-19/h4-7,10,12-14H,8-9,11H2,1-3H3,(H,21,24)(H,22,25)
InChIKeyJBTRAGRDWDMIEG-UHFFFAOYSA-N
XLogP3.38
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.51
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopropyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624686
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921
N-cyclopropyl-2-(4-propan-2-ylphenyl)sulfanylquinoline-4-carboxamide
CID 5216224
N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 39006337
N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624771
2-(4-cyano-4-methylpentyl)sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 71864722
2-[1-(cycloheptylamino)-1-oxopropan-2-yl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 46647045
N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27626666
N-cyclopropyl-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinoline-4-carboxamide
CID 17413301
N-cyclopropyl-2-[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27625913
N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645988
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 27624413

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide (CID 17413281) is N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide is CC(C)C(C)NC(=O)CSc1cc(C(=O)NC2CC2)c2ccccc2n1.
What is the InChIKey of N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The InChIKey is JBTRAGRDWDMIEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O2S/c1-12(2)13(3)21-18(24)11-26-19-10-16(20(25)22-14-8-9-14)15-6-4-5-7-17(15)23-19/h4-7,10,12-14H,8-9,11H2,1-3H3,(H,21,24)(H,22,25).
What are the key properties of N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide has a molecular weight of 371.51 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 17413281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).