N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide

C20H24ClFN4O2S — CID 24761944

IUPACN-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCCC(C)N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1c(F)cccc1Cl
InChIInChI=1S/C20H24ClFN4O2S/c1-3-12(2)26(20(28)16-11-29-25-24-16)18(17-14(21)9-6-10-15(17)22)19(27)23-13-7-4-5-8-13/h6,9-13,18H,3-5,7-8H2,1-2H3,(H,23,27)
InChIKeyHYRMQSLKXFHKHN-UHFFFAOYSA-N
MW438.96 g/mol
LogP4.37
Rot. Bonds7

About N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide

N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 24761944) has the molecular formula C20H24ClFN4O2S and a molecular weight of 438.96 g/mol. Its IUPAC name is N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID24761944
Molecular FormulaC20H24ClFN4O2S
Molecular Weight438.96 g/mol
Exact Mass438.13
IUPAC NameN-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCCC(C)N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1c(F)cccc1Cl
InChIInChI=1S/C20H24ClFN4O2S/c1-3-12(2)26(20(28)16-11-29-25-24-16)18(17-14(21)9-6-10-15(17)22)19(27)23-13-7-4-5-8-13/h6,9-13,18H,3-5,7-8H2,1-2H3,(H,23,27)
InChIKeyHYRMQSLKXFHKHN-UHFFFAOYSA-N
XLogP4.37
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.96
LogP ≤ 54.37
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 (benzylcarbamoyl-methyl)-(2-chloro-benzyl)-amide
CID 1445672
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-phenyl-amide
CID 3219165
[1,2,3]Thiadiazole-4-carboxylic acid [cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-(3-methyl-butyl)-amide
CID 3219341
[1,2,3]Thiadiazole-4-carboxylic acid allyl-[(4-chloro-phenyl)-cyclohexylcarbamoyl-methyl]-amide
CID 3219478
[1,2,3]Thiadiazole-4-carboxylic acid (5-chloro-2-methyl-phenyl)-cyclopentylcarbamoylmethyl-amide
CID 3222122
[1,2,3]Thiadiazole-4-carboxylic acid benzyl-[cyclopentylcarbamoyl-(4-fluoro-phenyl)-methyl]-amide
CID 3222171
[1,2,3]Thiadiazole-4-carboxylic acid [cyclohexylcarbamoyl-(2-fluoro-phenyl)-methyl]-cyclopentyl-amide
CID 3222432
[1,2,3]Thiadiazole-4-carboxylic acid allyl-[benzylcarbamoyl-(2-fluoro-phenyl)-methyl]-amide
CID 3222519
[1,2,3]Thiadiazole-4-carboxylic acid [cyclohexylcarbamoyl-(4-ethyl-phenyl)-methyl]-cyclopropyl-amide
CID 3219469

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide (CID 24761944) is N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide is CCC(C)N(C(=O)c1csnn1)C(C(=O)NC1CCCC1)c1c(F)cccc1Cl.
What is the InChIKey of N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is HYRMQSLKXFHKHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClFN4O2S/c1-3-12(2)26(20(28)16-11-29-25-24-16)18(17-14(21)9-6-10-15(17)22)19(27)23-13-7-4-5-8-13/h6,9-13,18H,3-5,7-8H2,1-2H3,(H,23,27).
What are the key properties of N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 438.96 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-[1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 24761944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).