(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile

C19H22N4OS — CID 66762942

IUPAC(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCc1sc(-c2ccccc2)nc1CCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C19H22N4OS/c1-14-17(22-19(25-14)15-6-3-2-4-7-15)9-10-21-13-18(24)23-11-5-8-16(23)12-20/h2-4,6-7,16,21H,5,8-11,13H2,1H3/t16-/m0/s1
InChIKeyHTTDVZWBSOPMSX-INIZCTEOSA-N
MW354.48 g/mol
LogP2.77
Rot. Bonds6

About (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 66762942) has the molecular formula C19H22N4OS and a molecular weight of 354.48 g/mol. Its IUPAC name is (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID66762942
Molecular FormulaC19H22N4OS
Molecular Weight354.48 g/mol
Exact Mass354.15
IUPAC Name(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile
SMILESCc1sc(-c2ccccc2)nc1CCNCC(=O)N1CCC[C@H]1C#N
InChIInChI=1S/C19H22N4OS/c1-14-17(22-19(25-14)15-6-3-2-4-7-15)9-10-21-13-18(24)23-11-5-8-16(23)12-20/h2-4,6-7,16,21H,5,8-11,13H2,1H3/t16-/m0/s1
InChIKeyHTTDVZWBSOPMSX-INIZCTEOSA-N
XLogP2.77
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.48
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
CID 22563480
2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]-1-pyrrolidin-1-ylethanone
CID 141089138
(2S)-1-[2-[3-(2-phenyl-1H-imidazol-5-yl)propylamino]acetyl]pyrrolidine-2-carbonitrile
CID 66763331
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
N-methylmethanamine;(2S)-1-[2-(2-phenoxyethylamino)acetyl]pyrrolidine-2-carbonitrile
CID 66763203
1-[2-[2-[2-oxo-3-(2-phenylethyl)imidazol-1-yl]ethylamino]acetyl]pyrrolidine-2-carbonitrile;hydrochloride
CID 174718999
1-[2-[[1-(1,5-dimethyl-2-phenylimidazol-4-yl)-2-methylpropan-2-yl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 69112199
1-[2-(propylamino)acetyl]pyrrolidine-2-carbonitrile
CID 85325233
[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]-dimethyl-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]azanium
CID 22563328
3-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-(2-phenylpropan-2-yl)propanamide
CID 68684792
(2S)-1-[2-[[1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]cyclopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
CID 66763413
2-[[2-(2-cyanopyrrolidin-1-yl)-2-oxoethyl]amino]-N-pyridin-4-ylacetamide
CID 69032484

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile (CID 66762942) is (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile is Cc1sc(-c2ccccc2)nc1CCNCC(=O)N1CCC[C@H]1C#N.
What is the InChIKey of (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is HTTDVZWBSOPMSX-INIZCTEOSA-N. The full InChI is InChI=1S/C19H22N4OS/c1-14-17(22-19(25-14)15-6-3-2-4-7-15)9-10-21-13-18(24)23-11-5-8-16(23)12-20/h2-4,6-7,16,21H,5,8-11,13H2,1H3/t16-/m0/s1.
What are the key properties of (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 354.48 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[2-(5-methyl-2-phenyl-1,3-thiazol-4-yl)ethylamino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 66762942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).