N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide

C32H38N4O2S2 — CID 3376652

IUPACN,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
SMILESCC(C)(C)c1ccc(-c2csc(NC(=O)CCCCC(=O)Nc3nc(-c4ccc(C(C)(C)C)cc4)cs3)n2)cc1
InChIInChI=1S/C32H38N4O2S2/c1-31(2,3)23-15-11-21(12-16-23)25-19-39-29(33-25)35-27(37)9-7-8-10-28(38)36-30-34-26(20-40-30)22-13-17-24(18-14-22)32(4,5)6/h11-20H,7-10H2,1-6H3,(H,33,35,37)(H,34,36,38)
InChIKeyIQMFFWKEPKHWAU-UHFFFAOYSA-N
MW574.82 g/mol
LogP8.67
Rot. Bonds9

About N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide

N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide (PubChem CID 3376652) has the molecular formula C32H38N4O2S2 and a molecular weight of 574.82 g/mol. Its IUPAC name is N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide.

Molecular Properties

Compound NameN,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
PubChem CID3376652
Molecular FormulaC32H38N4O2S2
Molecular Weight574.82 g/mol
Exact Mass574.24
IUPAC NameN,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide
SMILESCC(C)(C)c1ccc(-c2csc(NC(=O)CCCCC(=O)Nc3nc(-c4ccc(C(C)(C)C)cc4)cs3)n2)cc1
InChIInChI=1S/C32H38N4O2S2/c1-31(2,3)23-15-11-21(12-16-23)25-19-39-29(33-25)35-27(37)9-7-8-10-28(38)36-30-34-26(20-40-30)22-13-17-24(18-14-22)32(4,5)6/h11-20H,7-10H2,1-6H3,(H,33,35,37)(H,34,36,38)
InChIKeyIQMFFWKEPKHWAU-UHFFFAOYSA-N
XLogP8.67
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.82
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-2-methoxyacetamide
CID 51185945
N-[3-[[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]amino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 24630647
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 4232837
N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]hexadecanamide
CID 4161318
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-(4-chloro-2-methylphenoxy)butanamide
CID 3567605
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]hexanamide
CID 18083975
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]decanamide
CID 4302943
3-(4-tert-butylphenyl)-N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]propanamide
CID 19221286
5-chloro-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]pentanamide
CID 43470750
2-N,5-N-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]thiophene-2,5-dicarboxamide
CID 4295617
2-(4-tert-butylphenoxy)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]acetamide
CID 19178615
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-7-aminoheptanamide
CID 119676243

Frequently Asked Questions

What is the IUPAC name of N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide?
The IUPAC name of N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide (CID 3376652) is N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide.
What is the SMILES notation for N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide?
The canonical SMILES for N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide is CC(C)(C)c1ccc(-c2csc(NC(=O)CCCCC(=O)Nc3nc(-c4ccc(C(C)(C)C)cc4)cs3)n2)cc1.
What is the InChIKey of N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide?
The InChIKey is IQMFFWKEPKHWAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O2S2/c1-31(2,3)23-15-11-21(12-16-23)25-19-39-29(33-25)35-27(37)9-7-8-10-28(38)36-30-34-26(20-40-30)22-13-17-24(18-14-22)32(4,5)6/h11-20H,7-10H2,1-6H3,(H,33,35,37)(H,34,36,38).
What are the key properties of N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide?
N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide has a molecular weight of 574.82 g/mol, XLogP of 8.67, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]hexanediamide is sourced from PubChem (CID 3376652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).