4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

C12H17F3N4OS — CID 116669020

IUPAC4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCCCCC2)sc1C(=O)NCC(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c13-12(14,15)7-17-10(20)8-9(16)18-11(21-8)19-5-3-1-2-4-6-19/h1-7,16H2,(H,17,20)
InChIKeyFYWOUGMGFMHCCY-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.40
Rot. Bonds3

About 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide

4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (PubChem CID 116669020) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
PubChem CID116669020
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCCCCC2)sc1C(=O)NCC(F)(F)F
InChIInChI=1S/C12H17F3N4OS/c13-12(14,15)7-17-10(20)8-9(16)18-11(21-8)19-5-3-1-2-4-6-19/h1-7,16H2,(H,17,20)
InChIKeyFYWOUGMGFMHCCY-UHFFFAOYSA-N
XLogP2.40
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide (CID 116669020) is 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is Nc1nc(N2CCCCCC2)sc1C(=O)NCC(F)(F)F.
What is the InChIKey of 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is FYWOUGMGFMHCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c13-12(14,15)7-17-10(20)8-9(16)18-11(21-8)19-5-3-1-2-4-6-19/h1-7,16H2,(H,17,20).
What are the key properties of 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 322.36 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(azepan-1-yl)-N-(2,2,2-trifluoroethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116669020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).