2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide

C12H14FN3OS — CID 163997352

IUPAC2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCC1=CCC(F)C=C1CNC(=O)c1cnc(N)s1
InChIInChI=1S/C12H14FN3OS/c1-7-2-3-9(13)4-8(7)5-15-11(17)10-6-16-12(14)18-10/h2,4,6,9H,3,5H2,1H3,(H2,14,16)(H,15,17)
InChIKeyUFWOTUKCVRLXKX-UHFFFAOYSA-N
MW267.33 g/mol
LogP2.07
Rot. Bonds3

About 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide

2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 163997352) has the molecular formula C12H14FN3OS and a molecular weight of 267.33 g/mol. Its IUPAC name is 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide
PubChem CID163997352
Molecular FormulaC12H14FN3OS
Molecular Weight267.33 g/mol
Exact Mass267.08
IUPAC Name2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide
SMILESCC1=CCC(F)C=C1CNC(=O)c1cnc(N)s1
InChIInChI=1S/C12H14FN3OS/c1-7-2-3-9(13)4-8(7)5-15-11(17)10-6-16-12(14)18-10/h2,4,6,9H,3,5H2,1H3,(H2,14,16)(H,15,17)
InChIKeyUFWOTUKCVRLXKX-UHFFFAOYSA-N
XLogP2.07
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide (CID 163997352) is 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide is CC1=CCC(F)C=C1CNC(=O)c1cnc(N)s1.
What is the InChIKey of 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide?
The InChIKey is UFWOTUKCVRLXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3OS/c1-7-2-3-9(13)4-8(7)5-15-11(17)10-6-16-12(14)18-10/h2,4,6,9H,3,5H2,1H3,(H2,14,16)(H,15,17).
What are the key properties of 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide?
2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 267.33 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(3-fluoro-6-methylcyclohexa-1,5-dien-1-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 163997352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).