N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide

C20H28N4O2S2 — CID 3219349

IUPACN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
SMILESCC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1cccs1
InChIInChI=1S/C20H28N4O2S2/c1-14(2)10-11-24(20(26)16-13-28-23-22-16)18(17-9-6-12-27-17)19(25)21-15-7-4-3-5-8-15/h6,9,12-15,18H,3-5,7-8,10-11H2,1-2H3,(H,21,25)
InChIKeyBLHVHQZIZFEJNM-UHFFFAOYSA-N
MW420.60 g/mol
LogP4.28
Rot. Bonds8

About N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide

N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide (PubChem CID 3219349) has the molecular formula C20H28N4O2S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
PubChem CID3219349
Molecular FormulaC20H28N4O2S2
Molecular Weight420.60 g/mol
Exact Mass420.17
IUPAC NameN-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
SMILESCC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1cccs1
InChIInChI=1S/C20H28N4O2S2/c1-14(2)10-11-24(20(26)16-13-28-23-22-16)18(17-9-6-12-27-17)19(25)21-15-7-4-3-5-8-15/h6,9,12-15,18H,3-5,7-8,10-11H2,1-2H3,(H,21,25)
InChIKeyBLHVHQZIZFEJNM-UHFFFAOYSA-N
XLogP4.28
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methoxyethyl)thiadiazole-4-carboxamide
CID 7404530
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-phenylethyl)thiadiazole-4-carboxamide
CID 3219426
N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
CID 3219338
N-[2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(oxolan-2-ylmethyl)thiadiazole-4-carboxamide
CID 3222543
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 3219198
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404330
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 7404331
N-[(1R)-2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-fluorophenyl)thiadiazole-4-carboxamide
CID 25410008
N-[(1R)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(4-methoxyphenyl)thiadiazole-4-carboxamide
CID 1467642
N-[(1S)-2-(cyclopentylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-fluorophenyl)thiadiazole-4-carboxamide
CID 1467629
N-[(2R)-butan-2-yl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 7435130
N-benzyl-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 7434931

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide (CID 3219349) is N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide is CC(C)CCN(C(=O)c1csnn1)C(C(=O)NC1CCCCC1)c1cccs1.
What is the InChIKey of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
The InChIKey is BLHVHQZIZFEJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S2/c1-14(2)10-11-24(20(26)16-13-28-23-22-16)18(17-9-6-12-27-17)19(25)21-15-7-4-3-5-8-15/h6,9,12-15,18H,3-5,7-8,10-11H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide?
N-[2-(cyclohexylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide has a molecular weight of 420.60 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 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-(3-methylbutyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3219349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).