(3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide

C27H40N4O3S — CID 93097289

About (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide

(3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide (PubChem CID 93097289) has the molecular formula C27H40N4O3S and a molecular weight of 500.71 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide.

Molecular Properties

• Compound Name: (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide
• PubChem CID: 93097289
• Molecular Formula: C27H40N4O3S
• Molecular Weight: 500.71 g/mol
• Exact Mass: 500.28
• IUPAC Name: (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide
• SMILES: COc1cccc(-c2nnc(NC(=O)CCN(C(=O)C[C@@H](C)CC(C)(C)C)C3CCCCC3)s2)c1
• InChI: InChI=1S/C27H40N4O3S/c1-19(18-27(2,3)4)16-24(33)31(21-11-7-6-8-12-21)15-14-23(32)28-26-30-29-25(35-26)20-10-9-13-22(17-20)34-5/h9-10,13,17,19,21H,6-8,11-12,14-16,18H2,1-5H3,(H,28,30,32)/t19-/m1/s1
• InChIKey: ACGHZLNYQTZSPT-LJQANCHMSA-N
• XLogP: 6.17
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.71
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide?

The IUPAC name of (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide (CID 93097289) is (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide.

What is the SMILES notation for (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide?

The canonical SMILES for (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide is COc1cccc(-c2nnc(NC(=O)CCN(C(=O)C[C@@H](C)CC(C)(C)C)C3CCCCC3)s2)c1.

What is the InChIKey of (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide?

The InChIKey is ACGHZLNYQTZSPT-LJQANCHMSA-N. The full InChI is InChI=1S/C27H40N4O3S/c1-19(18-27(2,3)4)16-24(33)31(21-11-7-6-8-12-21)15-14-23(32)28-26-30-29-25(35-26)20-10-9-13-22(17-20)34-5/h9-10,13,17,19,21H,6-8,11-12,14-16,18H2,1-5H3,(H,28,30,32)/t19-/m1/s1.

What are the key properties of (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide?

(3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide has a molecular weight of 500.71 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclohexyl-N-[3-[[5-(3-methoxyphenyl)-1,3,4-thiadiazol-2-yl]amino]-3-oxopropyl]-3,5,5-trimethylhexanamide is sourced from PubChem (CID 93097289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).