1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide

C38H54N2OS2 — CID 126722750

IUPAC1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
SMILESCCC(CCc1cccc2sc(C3(CC(CC)CC)CCCCC3)nc12)CC1(C(=O)Nc2ccccc2S)CCCCC1
InChIInChI=1S/C38H54N2OS2/c1-4-28(5-2)26-38(24-13-8-14-25-38)36-40-34-30(16-15-19-33(34)43-36)21-20-29(6-3)27-37(22-11-7-12-23-37)35(41)39-31-17-9-10-18-32(31)42/h9-10,15-19,28-29,42H,4-8,11-14,20-27H2,1-3H3,(H,39,41)
InChIKeyJFZLDWMHVOQGQZ-UHFFFAOYSA-N
MW619.00 g/mol
LogP11.55
Rot. Bonds13

About 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide

1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide (PubChem CID 126722750) has the molecular formula C38H54N2OS2 and a molecular weight of 619.00 g/mol. Its IUPAC name is 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
PubChem CID126722750
Molecular FormulaC38H54N2OS2
Molecular Weight619.00 g/mol
Exact Mass618.37
IUPAC Name1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide
SMILESCCC(CCc1cccc2sc(C3(CC(CC)CC)CCCCC3)nc12)CC1(C(=O)Nc2ccccc2S)CCCCC1
InChIInChI=1S/C38H54N2OS2/c1-4-28(5-2)26-38(24-13-8-14-25-38)36-40-34-30(16-15-19-33(34)43-36)21-20-29(6-3)27-37(22-11-7-12-23-37)35(41)39-31-17-9-10-18-32(31)42/h9-10,15-19,28-29,42H,4-8,11-14,20-27H2,1-3H3,(H,39,41)
InChIKeyJFZLDWMHVOQGQZ-UHFFFAOYSA-N
XLogP11.55
TPSA41.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.00
LogP ≤ 511.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide (CID 126722750) is 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide is CCC(CCc1cccc2sc(C3(CC(CC)CC)CCCCC3)nc12)CC1(C(=O)Nc2ccccc2S)CCCCC1.
What is the InChIKey of 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
The InChIKey is JFZLDWMHVOQGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54N2OS2/c1-4-28(5-2)26-38(24-13-8-14-25-38)36-40-34-30(16-15-19-33(34)43-36)21-20-29(6-3)27-37(22-11-7-12-23-37)35(41)39-31-17-9-10-18-32(31)42/h9-10,15-19,28-29,42H,4-8,11-14,20-27H2,1-3H3,(H,39,41).
What are the key properties of 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide?
1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide has a molecular weight of 619.00 g/mol, XLogP of 11.55, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-[2-[1-(2-ethylbutyl)cyclohexyl]-1,3-benzothiazol-4-yl]butyl]-N-(2-sulfanylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 126722750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).