(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

C23H24N4O2S — CID 172660617

IUPAC(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCc1csc(Cc2ccccc2)n1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C23H24N4O2S/c28-22(25-12-18-14-30-21(26-18)9-15-4-2-1-3-5-15)19-6-7-20-17-8-16(10-24-11-17)13-27(20)23(19)29/h1-7,14,16-17,24H,8-13H2,(H,25,28)/t16-,17+/m0/s1
InChIKeyYWXJMJCFRJBBQK-DLBZAZTESA-N
MW420.54 g/mol
LogP2.53
Rot. Bonds5

About (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide

(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (PubChem CID 172660617) has the molecular formula C23H24N4O2S and a molecular weight of 420.54 g/mol. Its IUPAC name is (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.

Molecular Properties

Compound Name(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
PubChem CID172660617
Molecular FormulaC23H24N4O2S
Molecular Weight420.54 g/mol
Exact Mass420.16
IUPAC Name(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
SMILESO=C(NCc1csc(Cc2ccccc2)n1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C23H24N4O2S/c28-22(25-12-18-14-30-21(26-18)9-15-4-2-1-3-5-15)19-6-7-20-17-8-16(10-24-11-17)13-27(20)23(19)29/h1-7,14,16-17,24H,8-13H2,(H,25,28)/t16-,17+/m0/s1
InChIKeyYWXJMJCFRJBBQK-DLBZAZTESA-N
XLogP2.53
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide with MolForge

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Related Compounds

(1R,9S)-6-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172674390
(1R,9S)-6-oxo-N-(3-phenylmethoxycyclobutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670476
(1R,9S)-6-oxo-N-([1,2,4]triazolo[1,5-a]pyridin-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172667935
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-methylbenzamide
CID 108737632
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-fluorobenzamide
CID 108760464
(1R,9S)-N-cyclopentyl-6-oxo-N-(2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172911149
(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172671683
acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172913071
2-[(1S,4R)-2-azabicyclo[2.2.1]heptan-2-yl]-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]acetamide
CID 118780727
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663939
(1R,9S)-N-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670481
(1R,9S)-N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-11-cyclobutyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172672598

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The IUPAC name of (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide (CID 172660617) is (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide.
What is the SMILES notation for (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The canonical SMILES for (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is O=C(NCc1csc(Cc2ccccc2)n1)c1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
The InChIKey is YWXJMJCFRJBBQK-DLBZAZTESA-N. The full InChI is InChI=1S/C23H24N4O2S/c28-22(25-12-18-14-30-21(26-18)9-15-4-2-1-3-5-15)19-6-7-20-17-8-16(10-24-11-17)13-27(20)23(19)29/h1-7,14,16-17,24H,8-13H2,(H,25,28)/t16-,17+/m0/s1.
What are the key properties of (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide?
(1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide has a molecular weight of 420.54 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide is sourced from PubChem (CID 172660617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).