N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

C22H24N4O3S — CID 92872012

About N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide

N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92872012) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
• PubChem CID: 92872012
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
• SMILES: CC[C@H](C)NC(=O)c1ccc(NC(=O)c2nnc(COc3ccccc3C)s2)cc1
• InChI: InChI=1S/C22H24N4O3S/c1-4-15(3)23-20(27)16-9-11-17(12-10-16)24-21(28)22-26-25-19(30-22)13-29-18-8-6-5-7-14(18)2/h5-12,15H,4,13H2,1-3H3,(H,23,27)(H,24,28)/t15-/m0/s1
• InChIKey: MNBVIGKHHKNDPF-HNNXBMFYSA-N
• XLogP: 4.21
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The IUPAC name of N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide (CID 92872012) is N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide.

What is the SMILES notation for N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The canonical SMILES for N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is CC[C@H](C)NC(=O)c1ccc(NC(=O)c2nnc(COc3ccccc3C)s2)cc1.

What is the InChIKey of N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

The InChIKey is MNBVIGKHHKNDPF-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-4-15(3)23-20(27)16-9-11-17(12-10-16)24-21(28)22-26-25-19(30-22)13-29-18-8-6-5-7-14(18)2/h5-12,15H,4,13H2,1-3H3,(H,23,27)(H,24,28)/t15-/m0/s1.

What are the key properties of N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide?

N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 424.53 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-5-[(2-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92872012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).