(1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

C20H18N4OS — CID 91800552

IUPAC(1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccn2)cs1)N1C[C@H]2C[C@@]2(c2ccccc2)C1
InChIInChI=1S/C20H18N4OS/c25-19(23-18-22-17(12-26-18)16-8-4-5-9-21-16)24-11-15-10-20(15,13-24)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2,(H,22,23,25)/t15-,20+/m1/s1
InChIKeyIVSXOIHQYQLTJO-QRWLVFNGSA-N
MW362.46 g/mol
LogP4.01
Rot. Bonds3

About (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 91800552) has the molecular formula C20H18N4OS and a molecular weight of 362.46 g/mol. Its IUPAC name is (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID91800552
Molecular FormulaC20H18N4OS
Molecular Weight362.46 g/mol
Exact Mass362.12
IUPAC Name(1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESO=C(Nc1nc(-c2ccccn2)cs1)N1C[C@H]2C[C@@]2(c2ccccc2)C1
InChIInChI=1S/C20H18N4OS/c25-19(23-18-22-17(12-26-18)16-8-4-5-9-21-16)24-11-15-10-20(15,13-24)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2,(H,22,23,25)/t15-,20+/m1/s1
InChIKeyIVSXOIHQYQLTJO-QRWLVFNGSA-N
XLogP4.01
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide (CID 91800552) is (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide is O=C(Nc1nc(-c2ccccn2)cs1)N1C[C@H]2C[C@@]2(c2ccccc2)C1.
What is the InChIKey of (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is IVSXOIHQYQLTJO-QRWLVFNGSA-N. The full InChI is InChI=1S/C20H18N4OS/c25-19(23-18-22-17(12-26-18)16-8-4-5-9-21-16)24-11-15-10-20(15,13-24)14-6-2-1-3-7-14/h1-9,12,15H,10-11,13H2,(H,22,23,25)/t15-,20+/m1/s1.
What are the key properties of (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 362.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-phenyl-N-(4-pyridin-2-yl-1,3-thiazol-2-yl)-3-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 91800552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).