N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

C52H56N8O6S3 — CID 123679485

About N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide

N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (PubChem CID 123679485) has the molecular formula C52H56N8O6S3 and a molecular weight of 985.27 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• PubChem CID: 123679485
• Molecular Formula: C52H56N8O6S3
• Molecular Weight: 985.27 g/mol
• Exact Mass: 984.35
• IUPAC Name: N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide
• SMILES: Cc1nc(C2CCCC(c3cccc(-c4nc(C5CCCCC5C(=O)NCC#N)c(-c5ccc(N6CCS(=O)(=O)CC6)cc5)s4)c3)C2C(=O)NCC#N)c(-c2ccc(C(=O)N3CCOCC3)cc2)s1
• InChI: InChI=1S/C52H56N8O6S3/c1-33-57-46(47(67-33)34-12-14-36(15-13-34)52(63)60-24-28-66-29-25-60)43-11-5-10-40(44(43)50(62)56-23-21-54)37-6-4-7-38(32-37)51-58-45(41-8-2-3-9-42(41)49(61)55-22-20-53)48(68-51)35-16-18-39(19-17-35)59-26-30-69(64,65)31-27-59/h4,6-7,12-19,32,40-44H,2-3,5,8-11,22-31H2,1H3,(H,55,61)(H,56,62)
• InChIKey: JZRUMKSRSGOVSJ-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 198.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	985.27
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The IUPAC name of N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide (CID 123679485) is N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide.

What is the SMILES notation for N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The canonical SMILES for N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is Cc1nc(C2CCCC(c3cccc(-c4nc(C5CCCCC5C(=O)NCC#N)c(-c5ccc(N6CCS(=O)(=O)CC6)cc5)s4)c3)C2C(=O)NCC#N)c(-c2ccc(C(=O)N3CCOCC3)cc2)s1.

What is the InChIKey of N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

The InChIKey is JZRUMKSRSGOVSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H56N8O6S3/c1-33-57-46(47(67-33)34-12-14-36(15-13-34)52(63)60-24-28-66-29-25-60)43-11-5-10-40(44(43)50(62)56-23-21-54)37-6-4-7-38(32-37)51-58-45(41-8-2-3-9-42(41)49(61)55-22-20-53)48(68-51)35-16-18-39(19-17-35)59-26-30-69(64,65)31-27-59/h4,6-7,12-19,32,40-44H,2-3,5,8-11,22-31H2,1H3,(H,55,61)(H,56,62).

What are the key properties of N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide?

N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide has a molecular weight of 985.27 g/mol, XLogP of 7.84, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-[3-[4-[2-(cyanomethylcarbamoyl)cyclohexyl]-5-[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]-1,3-thiazol-2-yl]phenyl]-6-[2-methyl-5-[4-(morpholine-4-carbonyl)phenyl]-1,3-thiazol-4-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 123679485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).