[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone

C17H20FN3OS — CID 119631136

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCCC1CN
InChIInChI=1S/C17H20FN3OS/c1-11-16(17(22)21-8-2-3-14(21)10-19)23-15(20-11)9-12-4-6-13(18)7-5-12/h4-7,14H,2-3,8-10,19H2,1H3
InChIKeyOMKNZLBECVSKFY-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.74
Rot. Bonds4

About [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone (PubChem CID 119631136) has the molecular formula C17H20FN3OS and a molecular weight of 333.43 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
PubChem CID119631136
Molecular FormulaC17H20FN3OS
Molecular Weight333.43 g/mol
Exact Mass333.13
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
SMILESCc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCCC1CN
InChIInChI=1S/C17H20FN3OS/c1-11-16(17(22)21-8-2-3-14(21)10-19)23-15(20-11)9-12-4-6-13(18)7-5-12/h4-7,14H,2-3,8-10,19H2,1H3
InChIKeyOMKNZLBECVSKFY-UHFFFAOYSA-N
XLogP2.74
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-[(3-fluorophenyl)methyl]pyrrolidin-1-yl]methanone
CID 55808202
(2R)-1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 124695438
[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]-thiomorpholin-4-ylmethanone
CID 56815929
[2-[(4-fluorophenoxy)methyl]-4-methyl-1,3-thiazol-5-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119648665
2-[1-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carbonyl]piperidin-4-yl]acetic acid
CID 119178283
2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 47183801
[(2R)-2-[(dimethylamino)methyl]piperidin-1-yl]-[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 51596746
[4-(ethylaminomethyl)piperidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone
CID 119644418
(2R)-1-[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]pyrrolidine-2-carboxamide
CID 39309690
[2-(aminomethyl)pyrrolidin-1-yl]-[2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazol-5-yl]methanone
CID 119633380
[2-(4-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]-(2-methylpiperidin-1-yl)methanone
CID 24537550
[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-[4-(4-fluorophenyl)-5-methylthiophen-2-yl]methanone
CID 124696499

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone (CID 119631136) is [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone is Cc1nc(Cc2ccc(F)cc2)sc1C(=O)N1CCCC1CN.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone?
The InChIKey is OMKNZLBECVSKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3OS/c1-11-16(17(22)21-8-2-3-14(21)10-19)23-15(20-11)9-12-4-6-13(18)7-5-12/h4-7,14H,2-3,8-10,19H2,1H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone has a molecular weight of 333.43 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[2-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazol-5-yl]methanone is sourced from PubChem (CID 119631136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).