N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide

C16H18ClFN4O2S — CID 3222055

IUPACN-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN4O2S/c1-4-16(2,3)19-14(23)8-22(15(24)13-9-25-21-20-13)10-5-6-12(18)11(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,19,23)
InChIKeyLCOGQRXDQXSEMU-UHFFFAOYSA-N
MW384.86 g/mol
LogP3.28
Rot. Bonds6

About N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide

N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide (PubChem CID 3222055) has the molecular formula C16H18ClFN4O2S and a molecular weight of 384.86 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide
PubChem CID3222055
Molecular FormulaC16H18ClFN4O2S
Molecular Weight384.86 g/mol
Exact Mass384.08
IUPAC NameN-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide
SMILESCCC(C)(C)NC(=O)CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C16H18ClFN4O2S/c1-4-16(2,3)19-14(23)8-22(15(24)13-9-25-21-20-13)10-5-6-12(18)11(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,19,23)
InChIKeyLCOGQRXDQXSEMU-UHFFFAOYSA-N
XLogP3.28
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.86
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide (CID 3222055) is N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide is CCC(C)(C)NC(=O)CN(C(=O)c1csnn1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
The InChIKey is LCOGQRXDQXSEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O2S/c1-4-16(2,3)19-14(23)8-22(15(24)13-9-25-21-20-13)10-5-6-12(18)11(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,19,23).
What are the key properties of N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide?
N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide has a molecular weight of 384.86 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide is sourced from PubChem (CID 3222055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).