1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea

C18H24N4OS — CID 99855312

IUPAC1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1C)c1nccs1
InChIInChI=1S/C18H24N4OS/c1-13-10-22(11-15-6-4-3-5-7-15)12-16(13)21-18(23)20-14(2)17-19-8-9-24-17/h3-9,13-14,16H,10-12H2,1-2H3,(H2,20,21,23)/t13-,14-,16+/m0/s1
InChIKeyGFABNTBMLOOSDT-OFQRWUPVSA-N
MW344.48 g/mol
LogP3.02
Rot. Bonds5

About 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea

1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea (PubChem CID 99855312) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea.

Molecular Properties

Compound Name1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
PubChem CID99855312
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1C)c1nccs1
InChIInChI=1S/C18H24N4OS/c1-13-10-22(11-15-6-4-3-5-7-15)12-16(13)21-18(23)20-14(2)17-19-8-9-24-17/h3-9,13-14,16H,10-12H2,1-2H3,(H2,20,21,23)/t13-,14-,16+/m0/s1
InChIKeyGFABNTBMLOOSDT-OFQRWUPVSA-N
XLogP3.02
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2S)-1-hydroxypropan-2-yl]urea
CID 99108818
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-[(S)-methylsulfinyl]propan-2-yl]urea
CID 124829423
N-(1-benzyl-4-methylpyrrolidin-3-yl)-2-chloroacetamide
CID 131228607
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 129429082
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-(2-pyridin-2-ylethyl)urea
CID 129429081
1-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868965
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R)-1-(1,2,4-triazol-1-yl)propan-2-yl]urea
CID 124868966
2-(4-benzylmorpholin-2-yl)-N-[1-(1,3-thiazol-2-yl)ethyl]acetamide
CID 71991299
1-[(3R,4R)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(2R,3S)-2-methyloxolan-3-yl]urea
CID 129446372
N-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429508
N-[(3S,4R)-1-benzyl-4-methylpyrrolidin-3-yl]cyclopent-3-ene-1-carboxamide
CID 129429507
1-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-[(1R)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 99697867

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The IUPAC name of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea (CID 99855312) is 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea.
What is the SMILES notation for 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The canonical SMILES for 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea is C[C@H](NC(=O)N[C@@H]1CN(Cc2ccccc2)C[C@@H]1C)c1nccs1.
What is the InChIKey of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
The InChIKey is GFABNTBMLOOSDT-OFQRWUPVSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-13-10-22(11-15-6-4-3-5-7-15)12-16(13)21-18(23)20-14(2)17-19-8-9-24-17/h3-9,13-14,16H,10-12H2,1-2H3,(H2,20,21,23)/t13-,14-,16+/m0/s1.
What are the key properties of 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea?
1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea has a molecular weight of 344.48 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea is sourced from PubChem (CID 99855312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).