2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

C26H26BrN5OS2 — CID 4258582

IUPAC2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C26H26BrN5OS2/c1-17(24(33)29-25-28-22(16-34-25)18-8-4-2-5-9-18)35-26-31-30-23(19-12-14-20(27)15-13-19)32(26)21-10-6-3-7-11-21/h2,4-5,8-9,12-17,21H,3,6-7,10-11H2,1H3,(H,28,29,33)
InChIKeyKQFZNMLTLSSMSM-UHFFFAOYSA-N
MW568.57 g/mol
LogP7.46
Rot. Bonds7

About 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide

2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (PubChem CID 4258582) has the molecular formula C26H26BrN5OS2 and a molecular weight of 568.57 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
PubChem CID4258582
Molecular FormulaC26H26BrN5OS2
Molecular Weight568.57 g/mol
Exact Mass567.08
IUPAC Name2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
SMILESCC(Sc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C(=O)Nc1nc(-c2ccccc2)cs1
InChIInChI=1S/C26H26BrN5OS2/c1-17(24(33)29-25-28-22(16-34-25)18-8-4-2-5-9-18)35-26-31-30-23(19-12-14-20(27)15-13-19)32(26)21-10-6-3-7-11-21/h2,4-5,8-9,12-17,21H,3,6-7,10-11H2,1H3,(H,28,29,33)
InChIKeyKQFZNMLTLSSMSM-UHFFFAOYSA-N
XLogP7.46
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.57
LogP ≤ 57.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 40973103
2-[[4-cyclopropyl-5-(4-methylpiperidin-1-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 75866290
2-[[4-amino-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4013035
(2R)-2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 42124387
2-[[4-(2-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 16536264
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4037372
2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 4880185
N-[4-[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl]sulfanylphenyl]cyclohexanecarboxamide
CID 19712121
(2R)-2-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 7977672
(2R)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 40990794
2-[(5-cyclopropyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]propanamide
CID 42985551
2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methyl-1,2-oxazol-5-yl)propanamide
CID 55488899

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide (CID 4258582) is 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is CC(Sc1nnc(-c2ccc(Br)cc2)n1C1CCCCC1)C(=O)Nc1nc(-c2ccccc2)cs1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
The InChIKey is KQFZNMLTLSSMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26BrN5OS2/c1-17(24(33)29-25-28-22(16-34-25)18-8-4-2-5-9-18)35-26-31-30-23(19-12-14-20(27)15-13-19)32(26)21-10-6-3-7-11-21/h2,4-5,8-9,12-17,21H,3,6-7,10-11H2,1H3,(H,28,29,33).
What are the key properties of 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide?
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide has a molecular weight of 568.57 g/mol, XLogP of 7.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 4258582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).