3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide

C17H21ClN2OS — CID 108749621

IUPAC3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
SMILESCc1nc(-c2ccc(CCNC(=O)C(C)(C)CCl)cc2)cs1
InChIInChI=1S/C17H21ClN2OS/c1-12-20-15(10-22-12)14-6-4-13(5-7-14)8-9-19-16(21)17(2,3)11-18/h4-7,10H,8-9,11H2,1-3H3,(H,19,21)
InChIKeyLKQPOCGCNKOJFU-UHFFFAOYSA-N
MW336.89 g/mol
LogP4.04
Rot. Bonds6

About 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide

3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide (PubChem CID 108749621) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
PubChem CID108749621
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC Name3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
SMILESCc1nc(-c2ccc(CCNC(=O)C(C)(C)CCl)cc2)cs1
InChIInChI=1S/C17H21ClN2OS/c1-12-20-15(10-22-12)14-6-4-13(5-7-14)8-9-19-16(21)17(2,3)11-18/h4-7,10H,8-9,11H2,1-3H3,(H,19,21)
InChIKeyLKQPOCGCNKOJFU-UHFFFAOYSA-N
XLogP4.04
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.89
LogP ≤ 54.04
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

2,2-dimethyl-N-[4-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethylamino]-4-oxobutyl]propanamide
CID 51338645
(2S)-2-amino-3,3-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride
CID 119837217
2-methylsulfanyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 47121427
3-amino-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide
CID 119308376
3-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide
CID 51248570
4-ethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 16568166
N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide;hydrochloride
CID 52984164
2-(2-methoxyethoxy)-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]acetamide
CID 108725440
4-methoxy-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 55434098
4-amino-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]butanamide;dihydrochloride
CID 119837231
1-methyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]imidazole-4-carboxamide
CID 122156292
2,4-dichloro-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]benzamide
CID 108725447

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide (CID 108749621) is 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide is Cc1nc(-c2ccc(CCNC(=O)C(C)(C)CCl)cc2)cs1.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?
The InChIKey is LKQPOCGCNKOJFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-12-20-15(10-22-12)14-6-4-13(5-7-14)8-9-19-16(21)17(2,3)11-18/h4-7,10H,8-9,11H2,1-3H3,(H,19,21).
What are the key properties of 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide?
3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide has a molecular weight of 336.89 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-[2-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]ethyl]propanamide is sourced from PubChem (CID 108749621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).