N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide

C22H27FN4O2S — CID 3222432

IUPACN-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1
InChIInChI=1S/C22H27FN4O2S/c23-18-13-7-6-12-17(18)20(21(28)24-15-8-2-1-3-9-15)27(16-10-4-5-11-16)22(29)19-14-30-26-25-19/h6-7,12-16,20H,1-5,8-11H2,(H,24,28)
InChIKeyNXUXXKVJWQCUAV-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.25
Rot. Bonds6

About N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide

N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide (PubChem CID 3222432) has the molecular formula C22H27FN4O2S and a molecular weight of 430.55 g/mol. Its IUPAC name is N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
PubChem CID3222432
Molecular FormulaC22H27FN4O2S
Molecular Weight430.55 g/mol
Exact Mass430.18
IUPAC NameN-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
SMILESO=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1
InChIInChI=1S/C22H27FN4O2S/c23-18-13-7-6-12-17(18)20(21(28)24-15-8-2-1-3-9-15)27(16-10-4-5-11-16)22(29)19-14-30-26-25-19/h6-7,12-16,20H,1-5,8-11H2,(H,24,28)
InChIKeyNXUXXKVJWQCUAV-UHFFFAOYSA-N
XLogP4.25
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1,2,3]Thiadiazole-4-carboxylic acid (tert-butylcarbamoyl-p-tolyl-methyl)-cyclopropyl-amide
CID 3219449
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(2-fluoro-phenyl)-methyl]-cyclopropyl-amide
CID 3222363
[1,2,3]Thiadiazole-4-carboxylic acid allyl-[(4-chloro-phenyl)-cyclopentylcarbamoyl-methyl]-amide
CID 3219477
[1,2,3]Thiadiazole-4-carboxylic acid [tert-butylcarbamoyl-(4-dimethylamino-phenyl)-methyl]-cyclopropyl-amide
CID 648193
[1,2,3]Thiadiazole-4-carboxylic acid cyclopropyl-(phenethylcarbamoyl-thiophen-2-yl-methyl)-amide
CID 654825
N-(3,4-dimethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452284
N-(4-ethylphenyl)-N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]thiadiazole-4-carboxamide
CID 1452372
N-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
CID 1452399
[1,2,3]Thiadiazole-4-carboxylic acid (tert-butylcarbamoyl-phenyl-methyl)-thiophen-2-ylmethyl-amide
CID 3153779
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-phenyl-amide
CID 3219165
N-[2-(cyclopentylamino)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 3219191
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-(3-methyl-butyl)-amide
CID 3219341

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
The IUPAC name of N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide (CID 3222432) is N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide is O=C(NC1CCCCC1)C(c1ccccc1F)N(C(=O)c1csnn1)C1CCCC1.
What is the InChIKey of N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
The InChIKey is NXUXXKVJWQCUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN4O2S/c23-18-13-7-6-12-17(18)20(21(28)24-15-8-2-1-3-9-15)27(16-10-4-5-11-16)22(29)19-14-30-26-25-19/h6-7,12-16,20H,1-5,8-11H2,(H,24,28).
What are the key properties of N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide?
N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide has a molecular weight of 430.55 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide is sourced from PubChem (CID 3222432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).