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

C20H24ClFN4O2S — CID 51508307

IUPACN-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCC[C@H](C)N(C(=O)c1csnn1)[C@H](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)/t12-,18-/m0/s1
InChIKeyHYRMQSLKXFHKHN-SGTLLEGYSA-N
MW438.96 g/mol
LogP4.37
Rot. Bonds7

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

N-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 51508307) has the molecular formula C20H24ClFN4O2S and a molecular weight of 438.96 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID51508307
Molecular FormulaC20H24ClFN4O2S
Molecular Weight438.96 g/mol
Exact Mass438.13
IUPAC NameN-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCC[C@H](C)N(C(=O)c1csnn1)[C@H](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)/t12-,18-/m0/s1
InChIKeyHYRMQSLKXFHKHN-SGTLLEGYSA-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

N-[(2R)-butan-2-yl]-N-[(1R)-2-(cyclohexylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 7435130
N-[2-(tert-butylamino)-1-(2-chloro-6-fluorophenyl)-2-oxoethyl]-N-cyclopentylthiadiazole-4-carboxamide
CID 3222439
N-[1-(4-chlorophenyl)-2-(cyclopentylamino)-2-oxoethyl]-N-(3-methylbutyl)thiadiazole-4-carboxamide
CID 3219338
N-[(1R)-2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-fluorophenyl)thiadiazole-4-carboxamide
CID 1467625
N-[2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 3222363
N-[(1R)-2-(cyclopentylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-cyclopropylthiadiazole-4-carboxamide
CID 7435010
N-(4-chlorophenyl)-N-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 3222027
N-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
CID 1467760
N-[(1S)-2-(cyclopentylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(4-propan-2-ylphenyl)thiadiazole-4-carboxamide
CID 1452413
N-benzyl-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 7434931
N-[2-(cyclohexylamino)-2-oxo-1-phenylethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 3219206
N-[(1R)-2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-prop-2-enylthiadiazole-4-carboxamide
CID 1467762

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide (CID 51508307) is N-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide is CC[C@H](C)N(C(=O)c1csnn1)[C@H](C(=O)NC1CCCC1)c1c(F)cccc1Cl.
What is the InChIKey of N-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is HYRMQSLKXFHKHN-SGTLLEGYSA-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)/t12-,18-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
N-[(2S)-butan-2-yl]-N-[(1S)-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-[(2S)-butan-2-yl]-N-[(1S)-1-(2-chloro-6-fluorophenyl)-2-(cyclopentylamino)-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 51508307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).