N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide

C17H21ClN2OS — CID 4129995

IUPACN-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide
SMILESCCC(C)c1ccc(-c2csc(NC(=O)CCCCl)n2)cc1
InChIInChI=1S/C17H21ClN2OS/c1-3-12(2)13-6-8-14(9-7-13)15-11-22-17(19-15)20-16(21)5-4-10-18/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20,21)
InChIKeyARXKSMBZKDOIFJ-UHFFFAOYSA-N
MW336.89 g/mol
LogP5.28
Rot. Bonds7

About N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide

N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide (PubChem CID 4129995) has the molecular formula C17H21ClN2OS and a molecular weight of 336.89 g/mol. Its IUPAC name is N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide.

Molecular Properties

Compound NameN-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide
PubChem CID4129995
Molecular FormulaC17H21ClN2OS
Molecular Weight336.89 g/mol
Exact Mass336.11
IUPAC NameN-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide
SMILESCCC(C)c1ccc(-c2csc(NC(=O)CCCCl)n2)cc1
InChIInChI=1S/C17H21ClN2OS/c1-3-12(2)13-6-8-14(9-7-13)15-11-22-17(19-15)20-16(21)5-4-10-18/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20,21)
InChIKeyARXKSMBZKDOIFJ-UHFFFAOYSA-N
XLogP5.28
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.89
LogP ≤ 55.28
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,N'-bis[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]pentanediamide
CID 4582028
5-[[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]amino]-5-oxopentanoate
CID 6974874
N-[4-[4-[(2S)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]acetamide
CID 898173
5-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 43470750
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)propanamide
CID 3649680
N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]butanamide
CID 3681052
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]thiophene-2-carboxamide
CID 4128093
(E)-N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6369891
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
CID 3376652
N-[4-[4-[(2R)-butan-2-yl]phenyl]-1,3-thiazol-2-yl]-2-methoxybenzamide
CID 6552731

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide?
The IUPAC name of N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide (CID 4129995) is N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide.
What is the SMILES notation for N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide?
The canonical SMILES for N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide is CCC(C)c1ccc(-c2csc(NC(=O)CCCCl)n2)cc1.
What is the InChIKey of N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide?
The InChIKey is ARXKSMBZKDOIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2OS/c1-3-12(2)13-6-8-14(9-7-13)15-11-22-17(19-15)20-16(21)5-4-10-18/h6-9,11-12H,3-5,10H2,1-2H3,(H,19,20,21).
What are the key properties of N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide?
N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide has a molecular weight of 336.89 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-butan-2-ylphenyl)-1,3-thiazol-2-yl]-4-chlorobutanamide is sourced from PubChem (CID 4129995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).