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

C16H18FN3OS — CID 67091045

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2CN)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H18FN3OS/c1-10-19-14(16(21)20-8-2-3-13(20)9-18)15(22-10)11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-9,18H2,1H3
InChIKeySCXUQMUSXJNWNH-UHFFFAOYSA-N
MW319.40 g/mol
LogP2.82
Rot. Bonds3

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

[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (PubChem CID 67091045) has the molecular formula C16H18FN3OS and a molecular weight of 319.40 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
PubChem CID67091045
Molecular FormulaC16H18FN3OS
Molecular Weight319.40 g/mol
Exact Mass319.12
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
SMILESCc1nc(C(=O)N2CCCC2CN)c(-c2ccc(F)cc2)s1
InChIInChI=1S/C16H18FN3OS/c1-10-19-14(16(21)20-8-2-3-13(20)9-18)15(22-10)11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-9,18H2,1H3
InChIKeySCXUQMUSXJNWNH-UHFFFAOYSA-N
XLogP2.82
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone (CID 67091045) is [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is Cc1nc(C(=O)N2CCCC2CN)c(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
The InChIKey is SCXUQMUSXJNWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3OS/c1-10-19-14(16(21)20-8-2-3-13(20)9-18)15(22-10)11-4-6-12(17)7-5-11/h4-7,13H,2-3,8-9,18H2,1H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone has a molecular weight of 319.40 g/mol, XLogP of 2.82, 3 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]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone is sourced from PubChem (CID 67091045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).