2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile

C23H27N5OS — CID 118297949

IUPAC2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)c2cscn2)C1
InChIInChI=1S/C23H27N5OS/c24-9-8-23(14-27(15-23)22(29)21-13-30-16-25-21)28-10-6-18(7-11-28)26-20-12-19(20)17-4-2-1-3-5-17/h1-5,13,16,18-20,26H,6-8,10-12,14-15H2/t19?,20-/m1/s1
InChIKeyUMLNPHYCWGBJOH-GFOWMXPYSA-N
MW421.57 g/mol
LogP2.86
Rot. Bonds6

About 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile

2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile (PubChem CID 118297949) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile
PubChem CID118297949
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)c2cscn2)C1
InChIInChI=1S/C23H27N5OS/c24-9-8-23(14-27(15-23)22(29)21-13-30-16-25-21)28-10-6-18(7-11-28)26-20-12-19(20)17-4-2-1-3-5-17/h1-5,13,16,18-20,26H,6-8,10-12,14-15H2/t19?,20-/m1/s1
InChIKeyUMLNPHYCWGBJOH-GFOWMXPYSA-N
XLogP2.86
TPSA72.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

N-(4-isopropylphenyl)-1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinamine
CID 24817118
N-{[1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide
CID 16192281
N-[1-[[1-(4-chlorophenyl)cyclobutyl]methyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44522205
N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-(1,3-thiazol-4-yl)propan-2-yl]-4-phenylbenzamide
CID 145969878
N-hydroxy-2-[3-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propyl]-1,3-thiazole-4-carboxamide
CID 162658655
Thiazole-4-carboxylic acid [1-((E)-3-phenyl-allyl)-piperidin-4-yl]-amide
CID 44397099
US9994546, Example 120
CID 118297868
US9994546, Example 109
CID 118297946
N-hydroxy-2-(3-(4-(((2-phenylcyclopropyl)amino)methyl)piperidin-1-yl)propyl)oxazole-4-carboxamide TFA Salt
CID 132116990
3-[2-(3-Fluorophenyl)ethyl]-1-(1,3-thiazol-4-ylcarbonyl)piperidine
CID 45212177
(4-Benzylpiperidin-1-yl)-(1,3-thiazol-4-yl)methanone
CID 63038262
N-{(3S*,4R*)-4-(4-methylphenyl)-1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-pyrrolidinyl}cyclopropanecarboxamide
CID 70754131

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile (CID 118297949) is 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)c2cscn2)C1.
What is the InChIKey of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile?
The InChIKey is UMLNPHYCWGBJOH-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H27N5OS/c24-9-8-23(14-27(15-23)22(29)21-13-30-16-25-21)28-10-6-18(7-11-28)26-20-12-19(20)17-4-2-1-3-5-17/h1-5,13,16,18-20,26H,6-8,10-12,14-15H2/t19?,20-/m1/s1.
What are the key properties of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile?
2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile has a molecular weight of 421.57 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-4-carbonyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).