[3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid

C22H30N4O4S2 — CID 175354429

About [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid

[3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid (PubChem CID 175354429) has the molecular formula C22H30N4O4S2 and a molecular weight of 478.64 g/mol. Its IUPAC name is [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid
• PubChem CID: 175354429
• Molecular Formula: C22H30N4O4S2
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.17
• IUPAC Name: [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid
• SMILES: CC(C)OC(=O)NC1CCC(c2nnc(-c3ccc(NC(=O)O)c(S)c3C(C)C)s2)CC1
• InChI: InChI=1S/C22H30N4O4S2/c1-11(2)17-15(9-10-16(18(17)31)24-21(27)28)20-26-25-19(32-20)13-5-7-14(8-6-13)23-22(29)30-12(3)4/h9-14,24,31H,5-8H2,1-4H3,(H,23,29)(H,27,28)
• InChIKey: HRFSJGGLXJSPNA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 113.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid?

The IUPAC name of [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid (CID 175354429) is [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid.

What is the SMILES notation for [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid?

The canonical SMILES for [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid is CC(C)OC(=O)NC1CCC(c2nnc(-c3ccc(NC(=O)O)c(S)c3C(C)C)s2)CC1.

What is the InChIKey of [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid?

The InChIKey is HRFSJGGLXJSPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O4S2/c1-11(2)17-15(9-10-16(18(17)31)24-21(27)28)20-26-25-19(32-20)13-5-7-14(8-6-13)23-22(29)30-12(3)4/h9-14,24,31H,5-8H2,1-4H3,(H,23,29)(H,27,28).

What are the key properties of [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid?

[3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid has a molecular weight of 478.64 g/mol, XLogP of 5.87, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-propan-2-yl-4-[5-[4-(propan-2-yloxycarbonylamino)cyclohexyl]-1,3,4-thiadiazol-2-yl]-2-sulfanylphenyl]carbamic acid is sourced from PubChem (CID 175354429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).