N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide

C27H32N4O4S — CID 3153683

IUPACN'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide
SMILESCc1cc(NC(=O)CCCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1
InChIInChI=1S/C27H32N4O4S/c1-19-18-23(30-35-19)29-24(32)15-8-16-25(33)31(21-12-6-3-7-13-21)26(22-14-9-17-36-22)27(34)28-20-10-4-2-5-11-20/h3,6-7,9,12-14,17-18,20,26H,2,4-5,8,10-11,15-16H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyMOGUGWLBVKCCAP-UHFFFAOYSA-N
MW508.64 g/mol
LogP5.38
Rot. Bonds10

About N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide

N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide (PubChem CID 3153683) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide.

Molecular Properties

Compound NameN'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide
PubChem CID3153683
Molecular FormulaC27H32N4O4S
Molecular Weight508.64 g/mol
Exact Mass508.21
IUPAC NameN'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide
SMILESCc1cc(NC(=O)CCCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1
InChIInChI=1S/C27H32N4O4S/c1-19-18-23(30-35-19)29-24(32)15-8-16-25(33)31(21-12-6-3-7-13-21)26(22-14-9-17-36-22)27(34)28-20-10-4-2-5-11-20/h3,6-7,9,12-14,17-18,20,26H,2,4-5,8,10-11,15-16H2,1H3,(H,28,34)(H,29,30,32)
InChIKeyMOGUGWLBVKCCAP-UHFFFAOYSA-N
XLogP5.38
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.64
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide?
The IUPAC name of N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide (CID 3153683) is N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide.
What is the SMILES notation for N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide?
The canonical SMILES for N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide is Cc1cc(NC(=O)CCCC(=O)N(c2ccccc2)C(C(=O)NC2CCCCC2)c2cccs2)no1.
What is the InChIKey of N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide?
The InChIKey is MOGUGWLBVKCCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-19-18-23(30-35-19)29-24(32)15-8-16-25(33)31(21-12-6-3-7-13-21)26(22-14-9-17-36-22)27(34)28-20-10-4-2-5-11-20/h3,6-7,9,12-14,17-18,20,26H,2,4-5,8,10-11,15-16H2,1H3,(H,28,34)(H,29,30,32).
What are the key properties of N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide?
N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide has a molecular weight of 508.64 g/mol, XLogP of 5.38, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(5-methyl-1,2-oxazol-3-yl)-N'-phenylpentanediamide is sourced from PubChem (CID 3153683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).