N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide

C21H23N5OS — CID 139964342

IUPACN-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide
SMILESCc1nc(CC(C)C)sc1N(Cc1cccc(C#N)c1)C(=O)Cn1cccn1
InChIInChI=1S/C21H23N5OS/c1-15(2)10-19-24-16(3)21(28-19)26(20(27)14-25-9-5-8-23-25)13-18-7-4-6-17(11-18)12-22/h4-9,11,15H,10,13-14H2,1-3H3
InChIKeyGOQYAPXCHOHOQR-UHFFFAOYSA-N
MW393.52 g/mol
LogP3.95
Rot. Bonds7

About N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide

N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide (PubChem CID 139964342) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide.

Molecular Properties

Compound NameN-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide
PubChem CID139964342
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC NameN-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide
SMILESCc1nc(CC(C)C)sc1N(Cc1cccc(C#N)c1)C(=O)Cn1cccn1
InChIInChI=1S/C21H23N5OS/c1-15(2)10-19-24-16(3)21(28-19)26(20(27)14-25-9-5-8-23-25)13-18-7-4-6-17(11-18)12-22/h4-9,11,15H,10,13-14H2,1-3H3
InChIKeyGOQYAPXCHOHOQR-UHFFFAOYSA-N
XLogP3.95
TPSA74.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

phenyl N-[(3-cyanophenyl)methyl]-N-[2-(2,2-dimethylpropyl)-4-methyl-1,3-thiazol-5-yl]carbamate
CID 139964339
methyl (2S)-1-[(3-cyanophenyl)methyl-[2-(cyclopentylmethyl)-4-methyl-1,3-thiazol-5-yl]carbamoyl]pyrrolidine-2-carboxylate
CID 139964347
3-(2-methylpropyl)benzonitrile
CID 19024755
3-[(1-pyrazol-1-ylpropan-2-ylamino)methyl]benzonitrile
CID 43435005
benzyl N-[2-[(3-cyanophenyl)methyl-[5-methyl-1-(2-methylpropyl)pyrazol-4-yl]amino]-2-oxoethyl]carbamate
CID 139972388
(2R)-N-[2-[(2R)-butan-2-yl]pyrazol-3-yl]-2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 95155713
ethyl 2-(N-benzyl-3-cyanoanilino)propanoate
CID 142029964
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
3-[[methyl-(5-methyl-1,3,4-thiadiazol-2-yl)amino]methyl]benzonitrile
CID 64983150
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
N-[(3-cyanophenyl)methyl]-N-methyl-2-(2-methylphenyl)acetamide
CID 47024081
3-[(3-cyanophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62852593

Frequently Asked Questions

What is the IUPAC name of N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide?
The IUPAC name of N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide (CID 139964342) is N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide.
What is the SMILES notation for N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide?
The canonical SMILES for N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide is Cc1nc(CC(C)C)sc1N(Cc1cccc(C#N)c1)C(=O)Cn1cccn1.
What is the InChIKey of N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide?
The InChIKey is GOQYAPXCHOHOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-15(2)10-19-24-16(3)21(28-19)26(20(27)14-25-9-5-8-23-25)13-18-7-4-6-17(11-18)12-22/h4-9,11,15H,10,13-14H2,1-3H3.
What are the key properties of N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide?
N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide has a molecular weight of 393.52 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-cyanophenyl)methyl]-N-[4-methyl-2-(2-methylpropyl)-1,3-thiazol-5-yl]-2-pyrazol-1-ylacetamide is sourced from PubChem (CID 139964342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).