N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide

C22H25N5O2S — CID 3222562

IUPACN-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccnc1)C(=O)c1csnn1
InChIInChI=1S/C22H25N5O2S/c1-4-22(2,3)24-20(28)19(17-10-6-5-7-11-17)27(14-16-9-8-12-23-13-16)21(29)18-15-30-26-25-18/h5-13,15,19H,4,14H2,1-3H3,(H,24,28)
InChIKeyBADFCTCSAIPVGT-UHFFFAOYSA-N
MW423.54 g/mol
LogP3.62
Rot. Bonds8

About N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide

N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide (PubChem CID 3222562) has the molecular formula C22H25N5O2S and a molecular weight of 423.54 g/mol. Its IUPAC name is N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
PubChem CID3222562
Molecular FormulaC22H25N5O2S
Molecular Weight423.54 g/mol
Exact Mass423.17
IUPAC NameN-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
SMILESCCC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccnc1)C(=O)c1csnn1
InChIInChI=1S/C22H25N5O2S/c1-4-22(2,3)24-20(28)19(17-10-6-5-7-11-17)27(14-16-9-8-12-23-13-16)21(29)18-15-30-26-25-18/h5-13,15,19H,4,14H2,1-3H3,(H,24,28)
InChIKeyBADFCTCSAIPVGT-UHFFFAOYSA-N
XLogP3.62
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzyl-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]thiadiazole-4-carboxamide
CID 3222198
N-[(4-fluorophenyl)methyl]-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-pyridin-3-ylethyl]thiadiazole-4-carboxamide
CID 3222240
N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-prop-2-enylthiadiazole-4-carboxamide
CID 3222505
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-[(2-fluorophenyl)methyl]thiadiazole-4-carboxamide
CID 3222221
N-benzyl-N-[2-(tert-butylamino)-1-(4-fluorophenyl)-2-oxoethyl]thiadiazole-4-carboxamide
CID 3222172
N-[(1R)-2-(benzylamino)-2-oxo-1-thiophen-2-ylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide
CID 51685902
N-(4-methoxyphenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 3222021
N-(4-ethylphenyl)-N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-pyridin-4-ylethyl]thiadiazole-4-carboxamide
CID 3221941
N-benzyl-N-[(1R)-2-(cyclopentylamino)-2-oxo-1-phenylethyl]thiadiazole-4-carboxamide
CID 7434931
N-[(1R)-2-(benzylamino)-2-oxo-1-pyridin-3-ylethyl]-N-phenylthiadiazole-4-carboxamide
CID 51552695
N-[2-(tert-butylamino)-2-oxo-1-pyridin-3-ylethyl]-N-(3-ethylphenyl)thiadiazole-4-carboxamide
CID 3222599
N-[(2-fluorophenyl)methyl]-N-[1-(furan-2-yl)-2-(2-methylbutan-2-ylamino)-2-oxoethyl]thiadiazole-4-carboxamide
CID 3222218

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide?
The IUPAC name of N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide (CID 3222562) is N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide.
What is the SMILES notation for N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide?
The canonical SMILES for N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide is CCC(C)(C)NC(=O)C(c1ccccc1)N(Cc1cccnc1)C(=O)c1csnn1.
What is the InChIKey of N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide?
The InChIKey is BADFCTCSAIPVGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S/c1-4-22(2,3)24-20(28)19(17-10-6-5-7-11-17)27(14-16-9-8-12-23-13-16)21(29)18-15-30-26-25-18/h5-13,15,19H,4,14H2,1-3H3,(H,24,28).
What are the key properties of N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide?
N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide has a molecular weight of 423.54 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylbutan-2-ylamino)-2-oxo-1-phenylethyl]-N-(pyridin-3-ylmethyl)thiadiazole-4-carboxamide is sourced from PubChem (CID 3222562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).