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

C12H18F2N4OS — CID 116671790

IUPAC4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCCCCC2)sc1C(=O)NCC(F)F
InChIInChI=1S/C12H18F2N4OS/c13-8(14)7-16-11(19)9-10(15)17-12(20-9)18-5-3-1-2-4-6-18/h8H,1-7,15H2,(H,16,19)
InChIKeyUBAYSIQHGOBAIP-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.10
Rot. Bonds4

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

4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide (PubChem CID 116671790) has the molecular formula C12H18F2N4OS and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide
PubChem CID116671790
Molecular FormulaC12H18F2N4OS
Molecular Weight304.37 g/mol
Exact Mass304.12
IUPAC Name4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide
SMILESNc1nc(N2CCCCCC2)sc1C(=O)NCC(F)F
InChIInChI=1S/C12H18F2N4OS/c13-8(14)7-16-11(19)9-10(15)17-12(20-9)18-5-3-1-2-4-6-18/h8H,1-7,15H2,(H,16,19)
InChIKeyUBAYSIQHGOBAIP-UHFFFAOYSA-N
XLogP2.10
TPSA71.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.10
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-difluoroethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide (CID 116671790) is 4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide is Nc1nc(N2CCCCCC2)sc1C(=O)NCC(F)F.
What is the InChIKey of 4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is UBAYSIQHGOBAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4OS/c13-8(14)7-16-11(19)9-10(15)17-12(20-9)18-5-3-1-2-4-6-18/h8H,1-7,15H2,(H,16,19).
What are the key properties of 4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide?
4-amino-2-(azepan-1-yl)-N-(2,2-difluoroethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 304.37 g/mol, XLogP of 2.10, 4 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-difluoroethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 116671790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).