(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

C21H27N5O2S — CID 172672598

IUPAC(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
SMILESNc1nc(CCNC(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C3CCC3)C2)cs1
InChIInChI=1S/C21H27N5O2S/c22-21-24-15(12-29-21)6-7-23-19(27)17-4-5-18-14-8-13(10-26(18)20(17)28)9-25(11-14)16-2-1-3-16/h4-5,12-14,16H,1-3,6-11H2,(H2,22,24)(H,23,27)/t13-,14+/m0/s1
InChIKeyVXPHVIFNMGZAAG-UONOGXRCSA-N
MW413.55 g/mol
LogP1.83
Rot. Bonds5

About (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

(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 (PubChem CID 172672598) has the molecular formula C21H27N5O2S and a molecular weight of 413.55 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172672598
Molecular FormulaC21H27N5O2S
Molecular Weight413.55 g/mol
Exact Mass413.19
IUPAC Name(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
SMILESNc1nc(CCNC(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C3CCC3)C2)cs1
InChIInChI=1S/C21H27N5O2S/c22-21-24-15(12-29-21)6-7-23-19(27)17-4-5-18-14-8-13(10-26(18)20(17)28)9-25(11-14)16-2-1-3-16/h4-5,12-14,16H,1-3,6-11H2,(H2,22,24)(H,23,27)/t13-,14+/m0/s1
InChIKeyVXPHVIFNMGZAAG-UONOGXRCSA-N
XLogP1.83
TPSA93.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.55
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc(CCNC(=O)c2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C3CCC3)C2)cs1.
What is the InChIKey of (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?
The InChIKey is VXPHVIFNMGZAAG-UONOGXRCSA-N. The full InChI is InChI=1S/C21H27N5O2S/c22-21-24-15(12-29-21)6-7-23-19(27)17-4-5-18-14-8-13(10-26(18)20(17)28)9-25(11-14)16-2-1-3-16/h4-5,12-14,16H,1-3,6-11H2,(H2,22,24)(H,23,27)/t13-,14+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 413.55 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172672598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).