N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

C19H24N4O4S — CID 2102500

IUPACN-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1
InChIInChI=1S/C19H24N4O4S/c1-10(2)15(17(25)21-19-23-22-18(28-19)11-5-6-11)20-16(24)12-7-13(26-3)9-14(8-12)27-4/h7-11,15H,5-6H2,1-4H3,(H,20,24)(H,21,23,25)/t15-/m0/s1
InChIKeyCEZKCBWVJJFEMD-HNNXBMFYSA-N
MW404.49 g/mol
LogP2.83
Rot. Bonds8

About N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide

N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (PubChem CID 2102500) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.

Molecular Properties

Compound NameN-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
PubChem CID2102500
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC NameN-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
SMILESCOc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1
InChIInChI=1S/C19H24N4O4S/c1-10(2)15(17(25)21-19-23-22-18(28-19)11-5-6-11)20-16(24)12-7-13(26-3)9-14(8-12)27-4/h7-11,15H,5-6H2,1-4H3,(H,20,24)(H,21,23,25)/t15-/m0/s1
InChIKeyCEZKCBWVJJFEMD-HNNXBMFYSA-N
XLogP2.83
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The IUPAC name of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide (CID 2102500) is N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide.
What is the SMILES notation for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The canonical SMILES for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is COc1cc(OC)cc(C(=O)N[C@H](C(=O)Nc2nnc(C3CC3)s2)C(C)C)c1.
What is the InChIKey of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
The InChIKey is CEZKCBWVJJFEMD-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-10(2)15(17(25)21-19-23-22-18(28-19)11-5-6-11)20-16(24)12-7-13(26-3)9-14(8-12)27-4/h7-11,15H,5-6H2,1-4H3,(H,20,24)(H,21,23,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide?
N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide has a molecular weight of 404.49 g/mol, XLogP of 2.83, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(5-cyclopropyl-1,3,4-thiadiazol-2-yl)amino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide is sourced from PubChem (CID 2102500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).