N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine

C22H29N5S2 — CID 167262318

About N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine

N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine (PubChem CID 167262318) has the molecular formula C22H29N5S2 and a molecular weight of 427.64 g/mol. Its IUPAC name is N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine.

Molecular Properties

• Compound Name: N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine
• PubChem CID: 167262318
• Molecular Formula: C22H29N5S2
• Molecular Weight: 427.64 g/mol
• Exact Mass: 427.19
• IUPAC Name: N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine
• SMILES: CC(C)(C)NSc1cc(Nc2ccn[nH]2)ccc1-c1cnc(C2CCCCC2)s1
• InChI: InChI=1S/C22H29N5S2/c1-22(2,3)27-29-18-13-16(25-20-11-12-24-26-20)9-10-17(18)19-14-23-21(28-19)15-7-5-4-6-8-15/h9-15,27H,4-8H2,1-3H3,(H2,24,25,26)
• InChIKey: PSEMFXDGWXQGBH-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 65.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.64
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine?

The IUPAC name of N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine (CID 167262318) is N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine.

What is the SMILES notation for N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine?

The canonical SMILES for N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine is CC(C)(C)NSc1cc(Nc2ccn[nH]2)ccc1-c1cnc(C2CCCCC2)s1.

What is the InChIKey of N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine?

The InChIKey is PSEMFXDGWXQGBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5S2/c1-22(2,3)27-29-18-13-16(25-20-11-12-24-26-20)9-10-17(18)19-14-23-21(28-19)15-7-5-4-6-8-15/h9-15,27H,4-8H2,1-3H3,(H2,24,25,26).

What are the key properties of N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine?

N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine has a molecular weight of 427.64 g/mol, XLogP of 6.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(tert-butylamino)sulfanyl-4-(2-cyclohexyl-1,3-thiazol-5-yl)phenyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 167262318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).