1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid

C27H37N3O3S2 — CID 143719919

IUPAC1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ncc(SC2(C(=O)O)CCCCC2)s1)N(CCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H37N3O3S2/c31-24(32)27(17-9-3-10-18-27)35-23-20-28-25(34-23)29-26(33)30(22-15-6-2-7-16-22)19-11-8-14-21-12-4-1-5-13-21/h1,4-5,12-13,20,22H,2-3,6-11,14-19H2,(H,31,32)(H,28,29,33)
InChIKeyCELOXBAVXWJFKL-UHFFFAOYSA-N
MW515.75 g/mol
LogP7.21
Rot. Bonds10

About 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid

1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid (PubChem CID 143719919) has the molecular formula C27H37N3O3S2 and a molecular weight of 515.75 g/mol. Its IUPAC name is 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid
PubChem CID143719919
Molecular FormulaC27H37N3O3S2
Molecular Weight515.75 g/mol
Exact Mass515.23
IUPAC Name1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid
SMILESO=C(Nc1ncc(SC2(C(=O)O)CCCCC2)s1)N(CCCCc1ccccc1)C1CCCCC1
InChIInChI=1S/C27H37N3O3S2/c31-24(32)27(17-9-3-10-18-27)35-23-20-28-25(34-23)29-26(33)30(22-15-6-2-7-16-22)19-11-8-14-21-12-4-1-5-13-21/h1,4-5,12-13,20,22H,2-3,6-11,14-19H2,(H,31,32)(H,28,29,33)
InChIKeyCELOXBAVXWJFKL-UHFFFAOYSA-N
XLogP7.21
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.75
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid (CID 143719919) is 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid is O=C(Nc1ncc(SC2(C(=O)O)CCCCC2)s1)N(CCCCc1ccccc1)C1CCCCC1.
What is the InChIKey of 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid?
The InChIKey is CELOXBAVXWJFKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3S2/c31-24(32)27(17-9-3-10-18-27)35-23-20-28-25(34-23)29-26(33)30(22-15-6-2-7-16-22)19-11-8-14-21-12-4-1-5-13-21/h1,4-5,12-13,20,22H,2-3,6-11,14-19H2,(H,31,32)(H,28,29,33).
What are the key properties of 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid?
1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid has a molecular weight of 515.75 g/mol, XLogP of 7.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[[cyclohexyl(4-phenylbutyl)carbamoyl]amino]-1,3-thiazol-5-yl]sulfanyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 143719919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).