N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide

C13H13ClN2OS — CID 114031419

IUPACN-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide
SMILESO=C(NC(CCl)Cc1ccccc1)c1cncs1
InChIInChI=1S/C13H13ClN2OS/c14-7-11(6-10-4-2-1-3-5-10)16-13(17)12-8-15-9-18-12/h1-5,8-9,11H,6-7H2,(H,16,17)
InChIKeyQEDXEBWYZJZCPZ-UHFFFAOYSA-N
MW280.78 g/mol
LogP2.72
Rot. Bonds5

About N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide

N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide (PubChem CID 114031419) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide
PubChem CID114031419
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC NameN-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide
SMILESO=C(NC(CCl)Cc1ccccc1)c1cncs1
InChIInChI=1S/C13H13ClN2OS/c14-7-11(6-10-4-2-1-3-5-10)16-13(17)12-8-15-9-18-12/h1-5,8-9,11H,6-7H2,(H,16,17)
InChIKeyQEDXEBWYZJZCPZ-UHFFFAOYSA-N
XLogP2.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1-chloro-3-phenylpropan-2-yl)-5-ethylthiophene-2-carboxamide
CID 114300346
3-bromo-N-(1-chloro-3-phenylpropan-2-yl)thiophene-2-carboxamide
CID 114300348
N-(1-chloro-3-phenylpropan-2-yl)-1,2-oxazole-3-carboxamide
CID 113272358
N-[(2R)-1-hydroxybutan-2-yl]-1,3-thiazole-5-carboxamide
CID 103920352
N-(1-chloro-3-phenylpropan-2-yl)-3-hydroxybenzamide
CID 114300288
N-propan-2-yl-1,3-thiazole-5-carboxamide
CID 23525711
N-(1-hydroxypentan-3-yl)-1,3-thiazole-5-carboxamide
CID 103850626
N-(1-chloro-3-phenylpropan-2-yl)-3,4-difluorobenzamide
CID 74554933
3-bromo-N-(1-chloro-3-phenylpropan-2-yl)benzamide
CID 114300382
N-(1-chloro-3-phenylpropan-2-yl)-2,5-dimethylpyrazole-3-carboxamide
CID 114300362
(2S)-2-amino-N-[(2S)-1-[[(2S)-1-chloro-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 101012552
4-bromo-3-chloro-N-(1-chloro-3-phenylpropan-2-yl)benzamide
CID 114300309

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide (CID 114031419) is N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide is O=C(NC(CCl)Cc1ccccc1)c1cncs1.
What is the InChIKey of N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is QEDXEBWYZJZCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c14-7-11(6-10-4-2-1-3-5-10)16-13(17)12-8-15-9-18-12/h1-5,8-9,11H,6-7H2,(H,16,17).
What are the key properties of N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide?
N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 280.78 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-3-phenylpropan-2-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 114031419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).