N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide

C24H23N3O4S — CID 27626666

IUPACN-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESO=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23N3O4S/c28-22(25-16-8-9-20-21(12-16)31-11-3-10-30-20)14-32-23-13-18(24(29)26-15-6-7-15)17-4-1-2-5-19(17)27-23/h1-2,4-5,8-9,12-13,15H,3,6-7,10-11,14H2,(H,25,28)(H,26,29)
InChIKeyINSWVQFBUYSLFA-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.02
Rot. Bonds6

About N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide

N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide (PubChem CID 27626666) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
PubChem CID27626666
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC NameN-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
SMILESO=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C24H23N3O4S/c28-22(25-16-8-9-20-21(12-16)31-11-3-10-30-20)14-32-23-13-18(24(29)26-15-6-7-15)17-4-1-2-5-19(17)27-23/h1-2,4-5,8-9,12-13,15H,3,6-7,10-11,14H2,(H,25,28)(H,26,29)
InChIKeyINSWVQFBUYSLFA-UHFFFAOYSA-N
XLogP4.02
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 1186716
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-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-quinolin-2-ylsulfanylacetamide
CID 1278676
N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 39006337
N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 17413281
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-phenylsulfanylacetamide
CID 26712232
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
CID 27624413
N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624771
N-cyclopropyl-2-[(3S)-2-oxooxolan-3-yl]sulfanylquinoline-4-carboxamide
CID 39006286
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 5007961
N-cyclopropyl-2-[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645988

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The IUPAC name of N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide (CID 27626666) is N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide.
What is the SMILES notation for N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The canonical SMILES for N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide is O=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
The InChIKey is INSWVQFBUYSLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c28-22(25-16-8-9-20-21(12-16)31-11-3-10-30-20)14-32-23-13-18(24(29)26-15-6-7-15)17-4-1-2-5-19(17)27-23/h1-2,4-5,8-9,12-13,15H,3,6-7,10-11,14H2,(H,25,28)(H,26,29).
What are the key properties of N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide?
N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide has a molecular weight of 449.53 g/mol, XLogP of 4.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide is sourced from PubChem (CID 27626666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).