N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide

C21H23ClN4O3S — CID 43815598

IUPACN-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cc(Cl)ccc2C)o1
InChIInChI=1S/C21H23ClN4O3S/c1-12-6-8-14(22)10-16(12)26(20(28)15-11-30-25-24-15)18(17-9-7-13(2)29-17)19(27)23-21(3,4)5/h6-11,18H,1-5H3,(H,23,27)
InChIKeyXBQCFEGXNVUUOC-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.70
Rot. Bonds5

About N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide

N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide (PubChem CID 43815598) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide
PubChem CID43815598
Molecular FormulaC21H23ClN4O3S
Molecular Weight446.96 g/mol
Exact Mass446.12
IUPAC NameN-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cc(Cl)ccc2C)o1
InChIInChI=1S/C21H23ClN4O3S/c1-12-6-8-14(22)10-16(12)26(20(28)15-11-30-25-24-15)18(17-9-7-13(2)29-17)19(27)23-21(3,4)5/h6-11,18H,1-5H3,(H,23,27)
InChIKeyXBQCFEGXNVUUOC-UHFFFAOYSA-N
XLogP4.70
TPSA88.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1R)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2,5-dimethylphenyl)thiadiazole-4-carboxamide
CID 25410449
N-[(1S)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
CID 7219523
N-[(1R)-2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 7404366
N-[(1S)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(2-methylphenyl)thiadiazole-4-carboxamide
CID 25410118
N-[2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3-chlorophenyl)thiadiazole-4-carboxamide
CID 3222099
N-[(1R)-2-(tert-butylamino)-1-(4-chlorophenyl)-2-oxoethyl]-N-(3-methylphenyl)thiadiazole-4-carboxamide
CID 25410234
N-[(1S)-2-(tert-butylamino)-1-(furan-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)thiadiazole-4-carboxamide
CID 7434865
N-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2,4-dimethylphenyl)thiadiazole-4-carboxamide
CID 3219250
N-[(1R)-2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)thiadiazole-4-carboxamide
CID 25410502
N-[2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(3,4-dimethylphenyl)thiadiazole-4-carboxamide
CID 3219271
N-[(1R)-2-(cyclopentylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(2,3-dimethylphenyl)thiadiazole-4-carboxamide
CID 1452161
N-[2-(tert-butylamino)-1-(2-fluorophenyl)-2-oxoethyl]-N-(2-fluorophenyl)thiadiazole-4-carboxamide
CID 3221993

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide (CID 43815598) is N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)c2csnn2)c2cc(Cl)ccc2C)o1.
What is the InChIKey of N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide?
The InChIKey is XBQCFEGXNVUUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-12-6-8-14(22)10-16(12)26(20(28)15-11-30-25-24-15)18(17-9-7-13(2)29-17)19(27)23-21(3,4)5/h6-11,18H,1-5H3,(H,23,27).
What are the key properties of N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide?
N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide has a molecular weight of 446.96 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-1-(5-methylfuran-2-yl)-2-oxoethyl]-N-(5-chloro-2-methylphenyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 43815598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).