tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate

C29H34ClN5O5S — CID 59714404

About tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate

tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate (PubChem CID 59714404) has the molecular formula C29H34ClN5O5S and a molecular weight of 600.14 g/mol. Its IUPAC name is tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
• PubChem CID: 59714404
• Molecular Formula: C29H34ClN5O5S
• Molecular Weight: 600.14 g/mol
• Exact Mass: 599.20
• IUPAC Name: tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate
• SMILES: COC(=O)CC1CN(C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H34ClN5O5S/c1-29(2,3)40-28(38)35-14-13-34(17-20(35)16-23(36)39-5)27(41)32-25-26(37)33(4)22-12-11-19(30)15-21(22)24(31-25)18-9-7-6-8-10-18/h6-12,15,20,25H,13-14,16-17H2,1-5H3,(H,32,41)
• InChIKey: KTBFZGRJSDOZLS-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 103.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.14
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate (CID 59714404) is tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate is COC(=O)CC1CN(C(=S)NC2N=C(c3ccccc3)c3cc(Cl)ccc3N(C)C2=O)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?

The InChIKey is KTBFZGRJSDOZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O5S/c1-29(2,3)40-28(38)35-14-13-34(17-20(35)16-23(36)39-5)27(41)32-25-26(37)33(4)22-12-11-19(30)15-21(22)24(31-25)18-9-7-6-8-10-18/h6-12,15,20,25H,13-14,16-17H2,1-5H3,(H,32,41).

What are the key properties of tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate?

tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate has a molecular weight of 600.14 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[(7-chloro-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl)carbamothioyl]-2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate is sourced from PubChem (CID 59714404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).