N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide

C25H36N4O2S — CID 174993286

IUPACN-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide
SMILESCC(C)c1ccc2nc(CCC(=O)N[C@H](CNC(=O)C3CNC3)C3CCCCC3)sc2c1
InChIInChI=1S/C25H36N4O2S/c1-16(2)18-8-9-20-22(12-18)32-24(29-20)11-10-23(30)28-21(17-6-4-3-5-7-17)15-27-25(31)19-13-26-14-19/h8-9,12,16-17,19,21,26H,3-7,10-11,13-15H2,1-2H3,(H,27,31)(H,28,30)/t21-/m1/s1
InChIKeyNUPVNSQSJMVTIF-OAQYLSRUSA-N
MW456.66 g/mol
LogP3.75
Rot. Bonds9

About N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide

N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide (PubChem CID 174993286) has the molecular formula C25H36N4O2S and a molecular weight of 456.66 g/mol. Its IUPAC name is N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide
PubChem CID174993286
Molecular FormulaC25H36N4O2S
Molecular Weight456.66 g/mol
Exact Mass456.26
IUPAC NameN-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide
SMILESCC(C)c1ccc2nc(CCC(=O)N[C@H](CNC(=O)C3CNC3)C3CCCCC3)sc2c1
InChIInChI=1S/C25H36N4O2S/c1-16(2)18-8-9-20-22(12-18)32-24(29-20)11-10-23(30)28-21(17-6-4-3-5-7-17)15-27-25(31)19-13-26-14-19/h8-9,12,16-17,19,21,26H,3-7,10-11,13-15H2,1-2H3,(H,27,31)(H,28,30)/t21-/m1/s1
InChIKeyNUPVNSQSJMVTIF-OAQYLSRUSA-N
XLogP3.75
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.66
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide?
The IUPAC name of N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide (CID 174993286) is N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide?
The canonical SMILES for N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide is CC(C)c1ccc2nc(CCC(=O)N[C@H](CNC(=O)C3CNC3)C3CCCCC3)sc2c1.
What is the InChIKey of N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide?
The InChIKey is NUPVNSQSJMVTIF-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H36N4O2S/c1-16(2)18-8-9-20-22(12-18)32-24(29-20)11-10-23(30)28-21(17-6-4-3-5-7-17)15-27-25(31)19-13-26-14-19/h8-9,12,16-17,19,21,26H,3-7,10-11,13-15H2,1-2H3,(H,27,31)(H,28,30)/t21-/m1/s1.
What are the key properties of N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide?
N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide has a molecular weight of 456.66 g/mol, XLogP of 3.75, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyclohexyl-2-[3-(6-propan-2-yl-1,3-benzothiazol-2-yl)propanoylamino]ethyl]azetidine-3-carboxamide is sourced from PubChem (CID 174993286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).