1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea

C14H22N4O2S — CID 95969174

IUPAC1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea
SMILESC[C@@H](CCN1CCCC1=O)NC(=O)N(C)Cc1nccs1
InChIInChI=1S/C14H22N4O2S/c1-11(5-8-18-7-3-4-13(18)19)16-14(20)17(2)10-12-15-6-9-21-12/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyIXLHZQXCRZNUPU-NSHDSACASA-N
MW310.42 g/mol
LogP1.69
Rot. Bonds6

About 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea

1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea (PubChem CID 95969174) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea.

Molecular Properties

Compound Name1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea
PubChem CID95969174
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea
SMILESC[C@@H](CCN1CCCC1=O)NC(=O)N(C)Cc1nccs1
InChIInChI=1S/C14H22N4O2S/c1-11(5-8-18-7-3-4-13(18)19)16-14(20)17(2)10-12-15-6-9-21-12/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,16,20)/t11-/m0/s1
InChIKeyIXLHZQXCRZNUPU-NSHDSACASA-N
XLogP1.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-[(2S)-1,1,1-trifluoropropan-2-yl]urea
CID 164642240
1-methyl-1-(1,3-thiazol-2-ylmethyl)-3-(1,1,1-trifluoropropan-2-yl)urea
CID 131891024
N-[4-[(1R)-1-[[methyl(1,3-thiazol-2-ylmethyl)carbamoyl]amino]ethyl]phenyl]propanamide
CID 95968967
1-[2-[1-(1,3-thiazol-2-yl)ethylamino]propyl]pyrrolidin-2-one
CID 64992946
3-[(1S)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 95969271
3-[(1R)-1-(2-cyclopropyl-1,3-thiazol-4-yl)ethyl]-1-methyl-1-(1,3-thiazol-2-ylmethyl)urea
CID 95969272
1-amino-N-methyl-N-(1,3-thiazol-2-ylmethyl)cyclopropane-1-carboxamide
CID 119891584
N-methyl-3-piperidin-4-yl-N-(1,3-thiazol-2-ylmethyl)butanamide
CID 119891621
N-methyl-4-(2-oxopyrrolidin-1-yl)-N-[(1S)-1-pyrimidin-4-ylethyl]butanamide
CID 124754851
1-[(3S)-3-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methylamino]butyl]pyrrolidin-2-one
CID 97227250
3-[(2-methylphenyl)methyl]-N-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]azetidine-1-carboxamide
CID 97012974
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-2-(2-oxopyrrolidin-1-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 97062168

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea?
The IUPAC name of 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea (CID 95969174) is 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea.
What is the SMILES notation for 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea?
The canonical SMILES for 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea is C[C@@H](CCN1CCCC1=O)NC(=O)N(C)Cc1nccs1.
What is the InChIKey of 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea?
The InChIKey is IXLHZQXCRZNUPU-NSHDSACASA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-11(5-8-18-7-3-4-13(18)19)16-14(20)17(2)10-12-15-6-9-21-12/h6,9,11H,3-5,7-8,10H2,1-2H3,(H,16,20)/t11-/m0/s1.
What are the key properties of 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea?
1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea has a molecular weight of 310.42 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(2S)-4-(2-oxopyrrolidin-1-yl)butan-2-yl]-1-(1,3-thiazol-2-ylmethyl)urea is sourced from PubChem (CID 95969174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).