1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride

C17H21ClN2OS — CID 67941757

IUPAC1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride
SMILESCCC(=O)c1c(-c2ccccc2)nsc1CC1CCCN1.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-2-14(20)16-15(11-13-9-6-10-18-13)21-19-17(16)12-7-4-3-5-8-12;/h3-5,7-8,13,18H,2,6,9-11H2,1H3;1H
InChIKeyFQADWGPIVXHFFF-UHFFFAOYSA-N
MW336.89 g/mol
LogP4.12
Rot. Bonds5

About 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride

1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride (PubChem CID 67941757) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride.

Molecular Properties

Compound Name1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride
PubChem CID67941757
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride
SMILESCCC(=O)c1c(-c2ccccc2)nsc1CC1CCCN1.Cl
InChIInChI=1S/C17H20N2OS.ClH/c1-2-14(20)16-15(11-13-9-6-10-18-13)21-19-17(16)12-7-4-3-5-8-12;/h3-5,7-8,13,18H,2,6,9-11H2,1H3;1H
InChIKeyFQADWGPIVXHFFF-UHFFFAOYSA-N
XLogP4.12
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-phenyl-5-propan-2-yl-2-(pyrrolidin-2-ylmethyl)-1,3-thiazole
CID 62540204
5-methyl-3-phenyl-N-(pyrrolidin-2-ylmethyl)-1,2-oxazole-4-carboxamide
CID 119512632
1-phenyl-2-pyrrolidin-2-ylethanone
CID 14176779
2-[[(2S)-pyrrolidin-2-yl]methyl]benzamide
CID 69169822
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-pyrrolidin-2-ylacetamide
CID 61364047
2-benzylpiperidine;pentanoic acid
CID 174412963
2-[(3-methyl-1-benzothiophen-2-yl)methyl]pyrrolidine
CID 116987263
1-(4-methylphenyl)-3-phenyl-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 126775451
N-[(5-phenyl-1,3,4-thiadiazol-2-yl)methyl]-2-pyrrolidin-2-ylacetamide
CID 119816657
2-(5-phenyltetrazol-2-yl)-N-(pyrrolidin-2-ylmethyl)acetamide;hydrochloride
CID 119513221
4-methyl-2-phenyl-N-(pyrrolidin-2-ylmethyl)-1,3-oxazole-5-carboxamide;hydrochloride
CID 119514825
2-methyl-2-phenyl-3-pyrrolidin-2-ylpropanamide
CID 174669006

Frequently Asked Questions

What is the IUPAC name of 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride?
The IUPAC name of 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride (CID 67941757) is 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride.
What is the SMILES notation for 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride?
The canonical SMILES for 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride is CCC(=O)c1c(-c2ccccc2)nsc1CC1CCCN1.Cl.
What is the InChIKey of 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride?
The InChIKey is FQADWGPIVXHFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS.ClH/c1-2-14(20)16-15(11-13-9-6-10-18-13)21-19-17(16)12-7-4-3-5-8-12;/h3-5,7-8,13,18H,2,6,9-11H2,1H3;1H.
What are the key properties of 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride?
1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride has a molecular weight of 336.89 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-phenyl-5-(pyrrolidin-2-ylmethyl)-1,2-thiazol-4-yl]propan-1-one;hydrochloride is sourced from PubChem (CID 67941757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).