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

C23H27N5OS — CID 118297868

IUPAC2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)c2nccs2)C1
InChIInChI=1S/C23H27N5OS/c24-9-8-23(15-27(16-23)22(29)21-25-10-13-30-21)28-11-6-18(7-12-28)26-20-14-19(20)17-4-2-1-3-5-17/h1-5,10,13,18-20,26H,6-8,11-12,14-16H2/t19?,20-/m1/s1
InChIKeyDEVUVKQKULAJNV-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-2-carbonyl)azetidin-3-yl]acetonitrile

2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile (PubChem CID 118297868) 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-2-carbonyl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile
PubChem CID118297868
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-2-carbonyl)azetidin-3-yl]acetonitrile
SMILESN#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)c2nccs2)C1
InChIInChI=1S/C23H27N5OS/c24-9-8-23(15-27(16-23)22(29)21-25-10-13-30-21)28-11-6-18(7-12-28)26-20-14-19(20)17-4-2-1-3-5-17/h1-5,10,13,18-20,26H,6-8,11-12,14-16H2/t19?,20-/m1/s1
InChIKeyDEVUVKQKULAJNV-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-2-carbonyl)azetidin-3-yl]acetonitrile with MolForge

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Related Compounds

US9994546, Example 109
CID 118297946
US9994546, Example 119
CID 118297949
US9994546, Example 129
CID 118297960
N-(2-phenylethyl)-1'-(1,3-thiazol-2-ylmethyl)-1,4'-bipiperidine-3-carboxamide
CID 70753919
(2S)-N-(1-cyanocyclopropyl)-2-[[(S)-(1,5-difluoro-4-phenylcyclohexa-2,4-dien-1-yl)-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide
CID 145788126
(2S)-N-(1-cyanocyclopropyl)-2-[[(S)-[1-fluoro-4-(2-fluorophenyl)cyclohexa-2,4-dien-1-yl]-(1,3-thiazol-2-yl)methyl]amino]-4-methylpentanamide
CID 158570103
N~2~-cyclopropyl-N~1~-[2-(4-fluorophenyl)ethyl]-N~2~-(1,3-thiazol-2-ylmethyl)glycinamide
CID 91829342
N-methyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 45173708
N-[(1-Phenylcyclopentyl)methyl]-6-(1,3-thiazol-2-ylmethyl)-6-azaspiro[2.5]octane-1-carboxamide
CID 45199089
2-[1-(2,2-diphenylethyl)-3-oxo-2-piperazinyl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)acetamide
CID 45235765
(4-Phenylcyclohexyl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 49783554
(2S)-N-(1-cyanocyclopropyl)-4-methyl-2-[[(S)-[4-(4-methylphenyl)phenyl]-(1,3-thiazol-2-yl)methyl]amino]pentanamide
CID 59124247

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile (CID 118297868) is 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-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-2-carbonyl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile is N#CCC1(N2CCC(N[C@@H]3CC3c3ccccc3)CC2)CN(C(=O)c2nccs2)C1.
What is the InChIKey of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile?
The InChIKey is DEVUVKQKULAJNV-GFOWMXPYSA-N. The full InChI is InChI=1S/C23H27N5OS/c24-9-8-23(15-27(16-23)22(29)21-25-10-13-30-21)28-11-6-18(7-12-28)26-20-14-19(20)17-4-2-1-3-5-17/h1-5,10,13,18-20,26H,6-8,11-12,14-16H2/t19?,20-/m1/s1.
What are the key properties of 2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-carbonyl)azetidin-3-yl]acetonitrile?
2-[3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]-1-(1,3-thiazole-2-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-2-carbonyl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).