4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide

C24H27N3O2S — CID 123172185

IUPAC4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide
SMILESCC1C=CC=CCN(C(=O)c2ccc(N)cc2)CCc2cc(C(=O)NC3CC3)sc21
InChIInChI=1S/C24H27N3O2S/c1-16-5-3-2-4-13-27(24(29)17-6-8-19(25)9-7-17)14-12-18-15-21(30-22(16)18)23(28)26-20-10-11-20/h2-9,15-16,20H,10-14,25H2,1H3,(H,26,28)
InChIKeyLVIOUMVLJXIVPG-UHFFFAOYSA-N
MW421.57 g/mol
LogP4.14
Rot. Bonds3

About 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide

4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide (PubChem CID 123172185) has the molecular formula C24H27N3O2S and a molecular weight of 421.57 g/mol. Its IUPAC name is 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide.

Molecular Properties

Compound Name4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide
PubChem CID123172185
Molecular FormulaC24H27N3O2S
Molecular Weight421.57 g/mol
Exact Mass421.18
IUPAC Name4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide
SMILESCC1C=CC=CCN(C(=O)c2ccc(N)cc2)CCc2cc(C(=O)NC3CC3)sc21
InChIInChI=1S/C24H27N3O2S/c1-16-5-3-2-4-13-27(24(29)17-6-8-19(25)9-7-17)14-12-18-15-21(30-22(16)18)23(28)26-20-10-11-20/h2-9,15-16,20H,10-14,25H2,1H3,(H,26,28)
InChIKeyLVIOUMVLJXIVPG-UHFFFAOYSA-N
XLogP4.14
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(4-aminobenzoyl)-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,11,14-pentaene-4-carboxamide
CID 123181797
4-amino-N-(3,4-dimethylcyclohexyl)benzamide
CID 64738901
N-[1-(furan-3-carbonyl)piperidin-4-yl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxamide
CID 38212637
N-[1-(furan-3-carbonyl)piperidin-4-yl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 38214359
N-cyclopropyl-4-(pyrrolidine-1-carbonyl)benzamide
CID 109043261
3-amino-N-[1-(4-methylbenzoyl)piperidin-4-yl]benzamide;hydrochloride
CID 119770082
(7-amino-3,4-dihydro-1H-isoquinolin-2-yl)-(4-tert-butylphenyl)methanone
CID 28707230
5-tert-butyl-N-[1-(pyridine-4-carbonyl)piperidin-4-yl]thiophene-2-carboxamide
CID 136515255
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-5-ethyl-4-methylthiophene-2-carboxamide
CID 112804110
5-acetyl-N-cycloheptyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxamide
CID 53158808
3-amino-N-cyclopropyl-5-[(1-methylpiperidin-4-yl)amino]thiophene-2-carboxamide
CID 103427442
N-[1-(4-ethoxybenzoyl)piperidin-4-yl]-4-ethyl-5-propylthiophene-2-carboxamide
CID 112804112

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide?
The IUPAC name of 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide (CID 123172185) is 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide.
What is the SMILES notation for 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide?
The canonical SMILES for 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide is CC1C=CC=CCN(C(=O)c2ccc(N)cc2)CCc2cc(C(=O)NC3CC3)sc21.
What is the InChIKey of 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide?
The InChIKey is LVIOUMVLJXIVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O2S/c1-16-5-3-2-4-13-27(24(29)17-6-8-19(25)9-7-17)14-12-18-15-21(30-22(16)18)23(28)26-20-10-11-20/h2-9,15-16,20H,10-14,25H2,1H3,(H,26,28).
What are the key properties of 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide?
4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide has a molecular weight of 421.57 g/mol, XLogP of 4.14, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminobenzoyl)-N-cyclopropyl-10-methyl-12-thia-4-azabicyclo[9.3.0]tetradeca-1(11),6,8,13-tetraene-13-carboxamide is sourced from PubChem (CID 123172185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).