(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

C20H19ClN6O3S — CID 71042522

IUPAC(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cnc(Cl)s2)c2ccccc21
InChIInChI=1S/C20H19ClN6O3S/c21-18-24-8-11(31-18)7-23-17(28)16-6-10-5-15(10)27(16)20(30)25-13-9-26(19(22)29)14-4-2-1-3-12(13)14/h1-4,8-10,15-16H,5-7H2,(H2,22,29)(H,23,28)(H,25,30)/t10?,15?,16-/m0/s1
InChIKeyWEABTCWQGMONAN-XTQHVIMUSA-N
MW458.93 g/mol
LogP2.99
Rot. Bonds4

About (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide

(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (PubChem CID 71042522) has the molecular formula C20H19ClN6O3S and a molecular weight of 458.93 g/mol. Its IUPAC name is (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.

Molecular Properties

Compound Name(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
PubChem CID71042522
Molecular FormulaC20H19ClN6O3S
Molecular Weight458.93 g/mol
Exact Mass458.09
IUPAC Name(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide
SMILESNC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cnc(Cl)s2)c2ccccc21
InChIInChI=1S/C20H19ClN6O3S/c21-18-24-8-11(31-18)7-23-17(28)16-6-10-5-15(10)27(16)20(30)25-13-9-26(19(22)29)14-4-2-1-3-12(13)14/h1-4,8-10,15-16H,5-7H2,(H2,22,29)(H,23,28)(H,25,30)/t10?,15?,16-/m0/s1
InChIKeyWEABTCWQGMONAN-XTQHVIMUSA-N
XLogP2.99
TPSA122.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.93
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The IUPAC name of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide (CID 71042522) is (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide.
What is the SMILES notation for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The canonical SMILES for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is NC(=O)n1cc(NC(=O)N2C3CC3C[C@H]2C(=O)NCc2cnc(Cl)s2)c2ccccc21.
What is the InChIKey of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
The InChIKey is WEABTCWQGMONAN-XTQHVIMUSA-N. The full InChI is InChI=1S/C20H19ClN6O3S/c21-18-24-8-11(31-18)7-23-17(28)16-6-10-5-15(10)27(16)20(30)25-13-9-26(19(22)29)14-4-2-1-3-12(13)14/h1-4,8-10,15-16H,5-7H2,(H2,22,29)(H,23,28)(H,25,30)/t10?,15?,16-/m0/s1.
What are the key properties of (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide?
(3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide has a molecular weight of 458.93 g/mol, XLogP of 2.99, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-N-(1-carbamoylindol-3-yl)-3-N-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-azabicyclo[3.1.0]hexane-2,3-dicarboxamide is sourced from PubChem (CID 71042522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).