methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate

C16H19N3O4S — CID 45495391

IUPACmethyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1snnc1-c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C16H19N3O4S/c1-9(2)12(16(21)23-4)17-15(20)14-13(18-19-24-14)10-5-7-11(22-3)8-6-10/h5-9,12H,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyKXWRYCGHTBPKBX-LBPRGKRZSA-N
MW349.41 g/mol
LogP2.14
Rot. Bonds6

About methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate

methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate (PubChem CID 45495391) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate
PubChem CID45495391
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Namemethyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate
SMILESCOC(=O)[C@@H](NC(=O)c1snnc1-c1ccc(OC)cc1)C(C)C
InChIInChI=1S/C16H19N3O4S/c1-9(2)12(16(21)23-4)17-15(20)14-13(18-19-24-14)10-5-7-11(22-3)8-6-10/h5-9,12H,1-4H3,(H,17,20)/t12-/m0/s1
InChIKeyKXWRYCGHTBPKBX-LBPRGKRZSA-N
XLogP2.14
TPSA90.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2R)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-phenylpropanoate
CID 71844012
4-(4-methoxyphenyl)thiadiazole-5-carboxylic acid
CID 28948361
N-cyclopropyl-4-(4-methoxyphenyl)thiadiazole-5-carboxamide
CID 45495603
methyl 2-[(4-tert-butylthiadiazole-5-carbonyl)amino]-3-methylbutanoate
CID 65210597
4-(4-methoxyphenyl)-N-(2,4,6-trimethylphenyl)thiadiazole-5-carboxamide
CID 100746505
N-[(4-methoxyphenyl)methyl]-4-(4-methylphenyl)thiadiazole-5-carboxamide
CID 100748562
N-(2,5-dimethoxyphenyl)-4-(4-methylphenyl)thiadiazole-5-carboxamide
CID 100748871
4-(4-methylphenyl)-N-[(2R)-pentan-2-yl]thiadiazole-5-carboxamide
CID 100749107
4-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)ethyl]thiadiazole-5-carboxamide
CID 100747726
4-(4-bromophenyl)-N-butan-2-ylthiadiazole-5-carboxamide
CID 133200556
4-(4-methoxyphenyl)-N-methyl-N-phenylthiadiazole-5-carboxamide
CID 100775104
N-[2-(4-methoxyphenyl)ethyl]-4-phenylthiadiazole-5-carboxamide
CID 45495678

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate (CID 45495391) is methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate is COC(=O)[C@@H](NC(=O)c1snnc1-c1ccc(OC)cc1)C(C)C.
What is the InChIKey of methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate?
The InChIKey is KXWRYCGHTBPKBX-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-9(2)12(16(21)23-4)17-15(20)14-13(18-19-24-14)10-5-7-11(22-3)8-6-10/h5-9,12H,1-4H3,(H,17,20)/t12-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate?
methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate has a molecular weight of 349.41 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-(4-methoxyphenyl)thiadiazole-5-carbonyl]amino]-3-methylbutanoate is sourced from PubChem (CID 45495391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).