1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea

C17H22N4O2S — CID 51935294

IUPAC1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea
SMILESCCC[C@H](NC(=O)NNC(=O)Cc1csc(C)n1)c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-3-7-15(13-8-5-4-6-9-13)19-17(23)21-20-16(22)10-14-11-24-12(2)18-14/h4-6,8-9,11,15H,3,7,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t15-/m0/s1
InChIKeyPQMNEILXYRZIGB-HNNXBMFYSA-N
MW346.46 g/mol
LogP2.87
Rot. Bonds6

About 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea

1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea (PubChem CID 51935294) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea.

Molecular Properties

Compound Name1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea
PubChem CID51935294
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea
SMILESCCC[C@H](NC(=O)NNC(=O)Cc1csc(C)n1)c1ccccc1
InChIInChI=1S/C17H22N4O2S/c1-3-7-15(13-8-5-4-6-9-13)19-17(23)21-20-16(22)10-14-11-24-12(2)18-14/h4-6,8-9,11,15H,3,7,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t15-/m0/s1
InChIKeyPQMNEILXYRZIGB-HNNXBMFYSA-N
XLogP2.87
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-methyl-1-phenylpropyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 78813908
2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]pentanoic acid
CID 43630580
2-(2-methyl-1,3-thiazol-4-yl)-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 9463968
diethyl 2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanedioate
CID 43409386
(2S)-2-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]propanoic acid
CID 51052302
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2R,3R)-3-phenoxybutan-2-yl]acetamide
CID 97215730
2-(2-methyl-1,3-thiazol-4-yl)-N-[(2S,3S)-3-phenoxybutan-2-yl]acetamide
CID 97215731
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]urea
CID 94030307
N-[(R)-(5-amino-1,3,4-thiadiazol-2-yl)-phenylmethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 95871532
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,3-diphenylpropanamide
CID 110717408
N-(2-ethylphenyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9123420
1-ethyl-3-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]thiourea
CID 8746565

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea?
The IUPAC name of 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea (CID 51935294) is 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea.
What is the SMILES notation for 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea?
The canonical SMILES for 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea is CCC[C@H](NC(=O)NNC(=O)Cc1csc(C)n1)c1ccccc1.
What is the InChIKey of 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea?
The InChIKey is PQMNEILXYRZIGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-7-15(13-8-5-4-6-9-13)19-17(23)21-20-16(22)10-14-11-24-12(2)18-14/h4-6,8-9,11,15H,3,7,10H2,1-2H3,(H,20,22)(H2,19,21,23)/t15-/m0/s1.
What are the key properties of 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea?
1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea has a molecular weight of 346.46 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(2-methyl-1,3-thiazol-4-yl)acetyl]amino]-3-[(1S)-1-phenylbutyl]urea is sourced from PubChem (CID 51935294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).