[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

C16H18ClN3OS — CID 119539864

IUPAC[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2csc(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C16H18ClN3OS/c1-18-8-11-6-7-20(9-11)16(21)14-10-22-15(19-14)12-4-2-3-5-13(12)17/h2-5,10-11,18H,6-9H2,1H3
InChIKeyZCDAONWQXJGVOP-UHFFFAOYSA-N
MW335.86 g/mol
LogP3.14
Rot. Bonds4

About [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (PubChem CID 119539864) has the molecular formula C16H18ClN3OS and a molecular weight of 335.86 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
PubChem CID119539864
Molecular FormulaC16H18ClN3OS
Molecular Weight335.86 g/mol
Exact Mass335.09
IUPAC Name[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone
SMILESCNCC1CCN(C(=O)c2csc(-c3ccccc3Cl)n2)C1
InChIInChI=1S/C16H18ClN3OS/c1-18-8-11-6-7-20(9-11)16(21)14-10-22-15(19-14)12-4-2-3-5-13(12)17/h2-5,10-11,18H,6-9H2,1H3
InChIKeyZCDAONWQXJGVOP-UHFFFAOYSA-N
XLogP3.14
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.86
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645704
[4-(methylaminomethyl)piperidin-1-yl]-(2-phenyl-1,3-thiazol-4-yl)methanone
CID 119546686
[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-(1-phenylpyrazol-4-yl)-1,3-thiazol-4-yl]methanone
CID 119541911
1-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-4-carboxylic acid
CID 119166630
[2-(4-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119398069
[2-(4-bromothiophen-2-yl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 119540797
[4-(methylaminomethyl)piperidin-1-yl]-(2-thiophen-2-yl-1,3-thiazol-4-yl)methanone
CID 119546783
N-(2-aminoethyl)-1-[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxamide
CID 119480398
(4-amino-3,3-dimethylpiperidin-1-yl)-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]methanone;hydrochloride
CID 120816488
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;dihydrochloride
CID 119395928
[4-(methylaminomethyl)piperidin-1-yl]-[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methanone;dihydrochloride
CID 119546701
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-piperazin-1-ylmethanone;hydrochloride
CID 119401434

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone (CID 119539864) is [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is CNCC1CCN(C(=O)c2csc(-c3ccccc3Cl)n2)C1.
What is the InChIKey of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
The InChIKey is ZCDAONWQXJGVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3OS/c1-18-8-11-6-7-20(9-11)16(21)14-10-22-15(19-14)12-4-2-3-5-13(12)17/h2-5,10-11,18H,6-9H2,1H3.
What are the key properties of [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone?
[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone has a molecular weight of 335.86 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-1,3-thiazol-4-yl]-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 119539864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).