N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

C18H20N4OS — CID 95202610

IUPACN-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NC[C@@H]1CCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C18H20N4OS/c1-13-17(24-12-21-13)18(23)20-9-14-6-7-22(10-14)11-16-5-3-2-4-15(16)8-19/h2-5,12,14H,6-7,9-11H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyMNNRSHUCMNPYMN-AWEZNQCLSA-N
MW340.45 g/mol
LogP2.58
Rot. Bonds5

About N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide

N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 95202610) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID95202610
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC NameN-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)NC[C@@H]1CCN(Cc2ccccc2C#N)C1
InChIInChI=1S/C18H20N4OS/c1-13-17(24-12-21-13)18(23)20-9-14-6-7-22(10-14)11-16-5-3-2-4-15(16)8-19/h2-5,12,14H,6-7,9-11H2,1H3,(H,20,23)/t14-/m0/s1
InChIKeyMNNRSHUCMNPYMN-AWEZNQCLSA-N
XLogP2.58
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-2-methoxyacetamide
CID 95214341
N-(cyclopropylmethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 126987991
1-[[(3R)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-3-propan-2-ylurea
CID 95228427
N-[[(3S)-1-[(2-cyanophenyl)methyl]piperidin-3-yl]methyl]-2-methoxyacetamide
CID 95213607
2,4-dimethyl-N-[[(3R)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]pyrimidine-5-carboxamide
CID 95199376
5-methyl-N-[[1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-1,3-oxazole-4-carboxamide
CID 118778620
N-[[1-[2-(2-methoxyphenyl)ethyl]piperidin-4-yl]methyl]-N,4-dimethyl-1,3-thiazole-5-carboxamide
CID 25379592
N-[[(3R)-1-[(2-fluorophenyl)methyl]pyrrolidin-3-yl]methyl]-1,3-thiazole-5-carboxamide
CID 95205845
2-[1-[(2-cyanophenyl)methyl]piperidin-4-yl]acetic acid
CID 79608348
N-[[(3S)-1-[(2-methylphenyl)methyl]pyrrolidin-3-yl]methyl]-2H-benzotriazole-5-carboxamide
CID 124750984
2-(2-cyanophenoxy)-N-[(1-ethylpyrrolidin-3-yl)methyl]benzamide
CID 84597934
2-[[(3R)-3-(hydroxymethyl)piperidin-1-yl]methyl]benzonitrile
CID 86311278

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 95202610) is N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)NC[C@@H]1CCN(Cc2ccccc2C#N)C1.
What is the InChIKey of N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is MNNRSHUCMNPYMN-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-13-17(24-12-21-13)18(23)20-9-14-6-7-22(10-14)11-16-5-3-2-4-15(16)8-19/h2-5,12,14H,6-7,9-11H2,1H3,(H,20,23)/t14-/m0/s1.
What are the key properties of N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide?
N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 340.45 g/mol, XLogP of 2.58, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-[(2-cyanophenyl)methyl]pyrrolidin-3-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 95202610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).