deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine

C68H91N13O13S4 — CID 158374402

About deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine

deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine (PubChem CID 158374402) has the molecular formula C68H91N13O13S4 and a molecular weight of 1427.83 g/mol. Its IUPAC name is deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine.

Molecular Properties

• Compound Name: deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine
• PubChem CID: 158374402
• Molecular Formula: C68H91N13O13S4
• Molecular Weight: 1427.83 g/mol
• Exact Mass: 1426.58
• IUPAC Name: deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine
• SMILES: CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccncc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.NCc1ccncc1.[2H]CC
• InChI: InChI=1S/C30H40N6O5S2.C30H37N5O8S2.C6H8N2.C2H6/c1-19(2)41-29(38)35-22-8-6-21(7-9-22)27-32-18-25(42-27)24-11-10-23(16-26(24)43(39,40)36-30(3,4)5)34-28(37)33-17-20-12-14-31-15-13-20;1-18(2)42-28(36)32-20-8-6-19(7-9-20)27-31-17-25(44-27)24-15-10-21(16-26(24)45(40,41)34-30(3,4)5)33-29(37)43-23-13-11-22(12-14-23)35(38)39;7-5-6-1-3-8-4-2-6;1-2/h10-16,18-19,21-22,36H,6-9,17H2,1-5H3,(H,35,38)(H2,33,34,37);10-20,34H,6-9H2,1-5H3,(H,32,36)(H,33,37);1-4H,5,7H2;1-2H3/i;;;1D
• InChIKey: GUZZZQKHHZZCEB-PBJKEDEQSA-N
• XLogP: 13.90
• TPSA: 369.18 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1427.83
LogP ≤ 5	13.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine?

The IUPAC name of deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine (CID 158374402) is deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine.

What is the SMILES notation for deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine?

The canonical SMILES for deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine is CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)NCc4ccncc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.CC(C)OC(=O)NC1CCC(c2ncc(-c3ccc(NC(=O)Oc4ccc([N+](=O)[O-])cc4)cc3S(=O)(=O)NC(C)(C)C)s2)CC1.NCc1ccncc1.[2H]CC.

What is the InChIKey of deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine?

The InChIKey is GUZZZQKHHZZCEB-PBJKEDEQSA-N. The full InChI is InChI=1S/C30H40N6O5S2.C30H37N5O8S2.C6H8N2.C2H6/c1-19(2)41-29(38)35-22-8-6-21(7-9-22)27-32-18-25(42-27)24-11-10-23(16-26(24)43(39,40)36-30(3,4)5)34-28(37)33-17-20-12-14-31-15-13-20;1-18(2)42-28(36)32-20-8-6-19(7-9-20)27-31-17-25(44-27)24-15-10-21(16-26(24)45(40,41)34-30(3,4)5)33-29(37)43-23-13-11-22(12-14-23)35(38)39;7-5-6-1-3-8-4-2-6;1-2/h10-16,18-19,21-22,36H,6-9,17H2,1-5H3,(H,35,38)(H2,33,34,37);10-20,34H,6-9H2,1-5H3,(H,32,36)(H,33,37);1-4H,5,7H2;1-2H3/i;;;1D.

What are the key properties of deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine?

deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine has a molecular weight of 1427.83 g/mol, XLogP of 13.90, 19 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for deuterioethane;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-[(4-nitrophenoxy)carbonylamino]phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;propan-2-yl N-[4-[5-[2-(tert-butylsulfamoyl)-4-(pyridin-4-ylmethylcarbamoylamino)phenyl]-1,3-thiazol-2-yl]cyclohexyl]carbamate;pyridin-4-ylmethanamine is sourced from PubChem (CID 158374402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).