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

C24H23N3O2S — CID 123181797

IUPAC9-(4-aminobenzoyl)-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,11,14-pentaene-4-carboxamide
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)NC4CC4)sc3C3=C2C=CCC=C3)cc1
InChIInChI=1S/C24H23N3O2S/c25-17-8-6-15(7-9-17)24(29)27-13-12-16-14-21(23(28)26-18-10-11-18)30-22(16)19-4-2-1-3-5-20(19)27/h2-9,14,18H,1,10-13,25H2,(H,26,28)
InChIKeySKASMGCNTYSJJC-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.15
Rot. Bonds3

About 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

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 (PubChem CID 123181797) has the molecular formula C24H23N3O2S and a molecular weight of 417.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-(4-aminobenzoyl)-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,11,14-pentaene-4-carboxamide
PubChem CID123181797
Molecular FormulaC24H23N3O2S
Molecular Weight417.53 g/mol
Exact Mass417.15
IUPAC Name9-(4-aminobenzoyl)-N-cyclopropyl-3-thia-9-azatricyclo[8.5.0.02,6]pentadeca-1(10),2(6),4,11,14-pentaene-4-carboxamide
SMILESNc1ccc(C(=O)N2CCc3cc(C(=O)NC4CC4)sc3C3=C2C=CCC=C3)cc1
InChIInChI=1S/C24H23N3O2S/c25-17-8-6-15(7-9-17)24(29)27-13-12-16-14-21(23(28)26-18-10-11-18)30-22(16)19-4-2-1-3-5-20(19)27/h2-9,14,18H,1,10-13,25H2,(H,26,28)
InChIKeySKASMGCNTYSJJC-UHFFFAOYSA-N
XLogP4.15
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.15
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

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
1-[6-(4-aminobenzoyl)-9-bromo-4,5-dihydrothieno[3,2-d][1]benzazepin-2-yl]-2-cyclopropylethanone
CID 157121848
6-(4-aminobenzoyl)-8-fluoro-N-phenyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137391360
6-(4-aminobenzoyl)-8-fluoro-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxylic acid
CID 142512254
N-[1-(furan-3-carbonyl)piperidin-4-yl]-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 38214359
6-cyclononylsulfonyl-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 137472697
N-(4-aminocyclohexyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide;hydrochloride
CID 119475848
N-cyclopropyl-6-[6-[(2-pyrrolidin-1-ylpyridine-3-carbonyl)amino]pyridine-3-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 72725301
(8E)-6-(4-aminobenzoyl)-8-[(Z)-but-2-enylidene]-N-(2-fluoro-6-methylphenyl)-7-methylidene-4,5-dihydrothieno[2,3-d]azepine-2-carboxamide
CID 153129382
6-[6-(3-aminopyrrolidin-1-yl)pyridine-2-carbonyl]-N-cyclopropyl-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247976
N-cyclopropyl-6-(6-piperidin-4-ylpyridine-2-carbonyl)-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130247745
N-cyclopropyl-6-[6-(2-pyridin-2-ylpropan-2-ylamino)pyridine-2-carbonyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130248484

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Nc1ccc(C(=O)N2CCc3cc(C(=O)NC4CC4)sc3C3=C2C=CCC=C3)cc1.
What is the InChIKey of 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?
The InChIKey is SKASMGCNTYSJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S/c25-17-8-6-15(7-9-17)24(29)27-13-12-16-14-21(23(28)26-18-10-11-18)30-22(16)19-4-2-1-3-5-20(19)27/h2-9,14,18H,1,10-13,25H2,(H,26,28).
What are the key properties of 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?
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 has a molecular weight of 417.53 g/mol, XLogP of 4.15, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 123181797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).