(1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide

C18H19FN2OS — CID 97040606

IUPAC(1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCc1nc(-c2ccccc2F)sc1CNC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H19FN2OS/c1-12-16(11-20-17(22)13-7-3-2-4-8-13)23-18(21-12)14-9-5-6-10-15(14)19/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyVQFCRGHUXVCLIC-CYBMUJFWSA-N
MW330.43 g/mol
LogP4.23
Rot. Bonds4

About (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide

(1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide (PubChem CID 97040606) has the molecular formula C18H19FN2OS and a molecular weight of 330.43 g/mol. Its IUPAC name is (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
PubChem CID97040606
Molecular FormulaC18H19FN2OS
Molecular Weight330.43 g/mol
Exact Mass330.12
IUPAC Name(1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide
SMILESCc1nc(-c2ccccc2F)sc1CNC(=O)[C@@H]1CC=CCC1
InChIInChI=1S/C18H19FN2OS/c1-12-16(11-20-17(22)13-7-3-2-4-8-13)23-18(21-12)14-9-5-6-10-15(14)19/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,20,22)/t13-/m1/s1
InChIKeyVQFCRGHUXVCLIC-CYBMUJFWSA-N
XLogP4.23
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methyl-2-propan-2-yl-1,3-thiazol-5-yl)methyl]cyclohex-3-ene-1-carboxamide
CID 118778321
1-acetyl-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]piperidine-4-carboxamide
CID 86263734
(1R)-N-[2-(2-fluorophenyl)ethyl]cyclohex-3-ene-1-carboxamide
CID 39911564
N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-thiophen-2-ylacetamide
CID 71795514
N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-2-(trifluoromethyl)benzamide
CID 71795517
N-[[5-(2,6-difluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 122569155
(2S)-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 97040611
(2R)-N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]oxolane-2-carboxamide
CID 97040610
N-[[2-(2-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]oxolane-2-carboxamide
CID 71795593
N-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]cyclopropanecarboxamide
CID 90546633
(1S)-N-(pyridin-2-ylmethyl)cyclohex-3-ene-1-carboxamide
CID 35511492
N-[[2-(furan-2-yl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclopentanecarboxamide
CID 121123450

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide (CID 97040606) is (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide is Cc1nc(-c2ccccc2F)sc1CNC(=O)[C@@H]1CC=CCC1.
What is the InChIKey of (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide?
The InChIKey is VQFCRGHUXVCLIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H19FN2OS/c1-12-16(11-20-17(22)13-7-3-2-4-8-13)23-18(21-12)14-9-5-6-10-15(14)19/h2-3,5-6,9-10,13H,4,7-8,11H2,1H3,(H,20,22)/t13-/m1/s1.
What are the key properties of (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide?
(1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide has a molecular weight of 330.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[2-(2-fluorophenyl)-4-methyl-1,3-thiazol-5-yl]methyl]cyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 97040606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).