1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea

C17H22N4OS — CID 94047838

IUPAC1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
SMILESCc1nc(CNC(=O)NC[C@H]2CCN(c3ccccc3)C2)cs1
InChIInChI=1S/C17H22N4OS/c1-13-20-15(12-23-13)10-19-17(22)18-9-14-7-8-21(11-14)16-5-3-2-4-6-16/h2-6,12,14H,7-11H2,1H3,(H2,18,19,22)/t14-/m1/s1
InChIKeyTZASOBWRGFNPCA-CQSZACIVSA-N
MW330.46 g/mol
LogP2.78
Rot. Bonds5

About 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea (PubChem CID 94047838) has the molecular formula C17H22N4OS and a molecular weight of 330.46 g/mol. Its IUPAC name is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
PubChem CID94047838
Molecular FormulaC17H22N4OS
Molecular Weight330.46 g/mol
Exact Mass330.15
IUPAC Name1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
SMILESCc1nc(CNC(=O)NC[C@H]2CCN(c3ccccc3)C2)cs1
InChIInChI=1S/C17H22N4OS/c1-13-20-15(12-23-13)10-19-17(22)18-9-14-7-8-21(11-14)16-5-3-2-4-6-16/h2-6,12,14H,7-11H2,1H3,(H2,18,19,22)/t14-/m1/s1
InChIKeyTZASOBWRGFNPCA-CQSZACIVSA-N
XLogP2.78
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.46
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 51084019
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111934065
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111934064
1-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]urea
CID 20827758
1-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 94172004
N-ethyl-2-[(1-phenylpyrrolidin-3-yl)methylcarbamoylamino]acetamide
CID 86993830
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 94028932
ethyl N-[(1-phenylpyrrolidin-3-yl)methyl]carbamate
CID 110640322
1-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95326935
1-(5-methyl-1-propan-2-yl-1,2,4-triazol-3-yl)-3-[[(3S)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 30936534
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 109423181
N-methyl-1-[(3R)-1-phenylpyrrolidin-3-yl]methanamine
CID 42258344

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea (CID 94047838) is 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea is Cc1nc(CNC(=O)NC[C@H]2CCN(c3ccccc3)C2)cs1.
What is the InChIKey of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea?
The InChIKey is TZASOBWRGFNPCA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H22N4OS/c1-13-20-15(12-23-13)10-19-17(22)18-9-14-7-8-21(11-14)16-5-3-2-4-6-16/h2-6,12,14H,7-11H2,1H3,(H2,18,19,22)/t14-/m1/s1.
What are the key properties of 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea?
1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea has a molecular weight of 330.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 94047838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).