N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide

C17H21N3O2S — CID 110028208

IUPACN-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide
SMILESCc1nscc1C(=O)NCC1CC(O)CN1Cc1ccccc1
InChIInChI=1S/C17H21N3O2S/c1-12-16(11-23-19-12)17(22)18-8-14-7-15(21)10-20(14)9-13-5-3-2-4-6-13/h2-6,11,14-15,21H,7-10H2,1H3,(H,18,22)
InChIKeyISDOQRMFCPPGBQ-UHFFFAOYSA-N
MW331.44 g/mol
LogP1.82
Rot. Bonds5

About N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide

N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide (PubChem CID 110028208) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide
PubChem CID110028208
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC NameN-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide
SMILESCc1nscc1C(=O)NCC1CC(O)CN1Cc1ccccc1
InChIInChI=1S/C17H21N3O2S/c1-12-16(11-23-19-12)17(22)18-8-14-7-15(21)10-20(14)9-13-5-3-2-4-6-13/h2-6,11,14-15,21H,7-10H2,1H3,(H,18,22)
InChIKeyISDOQRMFCPPGBQ-UHFFFAOYSA-N
XLogP1.82
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(2S,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-hydroxy-4-methylbenzamide
CID 97069938
N-[[(2R,4S)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-2-fluoro-6-hydroxybenzamide
CID 99822735
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-oxocyclobutane-1-carboxamide
CID 167925784
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-2-(cyclopropylamino)acetamide;hydrochloride
CID 110012487
(3R,5S)-1-benzyl-5-[[(4-methylcyclohexyl)amino]methyl]pyrrolidin-3-ol
CID 97078882
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-1-methylcyclopropane-1-sulfonamide
CID 128574882
(3R,5R)-1-benzyl-5-(methoxymethyl)pyrrolidin-3-ol
CID 14117026
3-methyl-N-[(1S,2R)-2-phenylcyclopropyl]-1,2-thiazole-4-carboxamide
CID 134108990
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]propanamide
CID 124840859
1-benzyl-5-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidin-3-ol
CID 86786895
N-[[(2R,4R)-1-benzyl-4-hydroxypyrrolidin-2-yl]methyl]pyridine-3-sulfonamide
CID 155959673
N-[[(3R)-4-benzylthiomorpholin-3-yl]methyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
CID 100633586

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide?
The IUPAC name of N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide (CID 110028208) is N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide?
The canonical SMILES for N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide is Cc1nscc1C(=O)NCC1CC(O)CN1Cc1ccccc1.
What is the InChIKey of N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide?
The InChIKey is ISDOQRMFCPPGBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-12-16(11-23-19-12)17(22)18-8-14-7-15(21)10-20(14)9-13-5-3-2-4-6-13/h2-6,11,14-15,21H,7-10H2,1H3,(H,18,22).
What are the key properties of N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide?
N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide has a molecular weight of 331.44 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyl-4-hydroxypyrrolidin-2-yl)methyl]-3-methyl-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 110028208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).