N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide

C31H26Cl2N12O4S4 — CID 16729262

IUPACN-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
SMILESO=C(CCl)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCl)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C31H26Cl2N12O4S4/c32-13-24(46)36-28-34-20(15-50-28)11-22-38-40-30(44(22)42-26(48)18-7-3-1-4-8-18)52-17-53-31-41-39-23(12-21-16-51-29(35-21)37-25(47)14-33)45(31)43-27(49)19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2,(H,42,48)(H,43,49)(H,34,36,46)(H,35,37,47)
InChIKeyDFVPKENAGIANKF-UHFFFAOYSA-N
MW829.80 g/mol
LogP4.93
Rot. Bonds16

About N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide

N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide (PubChem CID 16729262) has the molecular formula C31H26Cl2N12O4S4 and a molecular weight of 829.80 g/mol. Its IUPAC name is N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide.

Molecular Properties

Compound NameN-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
PubChem CID16729262
Molecular FormulaC31H26Cl2N12O4S4
Molecular Weight829.80 g/mol
Exact Mass828.05
IUPAC NameN-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide
SMILESO=C(CCl)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCl)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1
InChIInChI=1S/C31H26Cl2N12O4S4/c32-13-24(46)36-28-34-20(15-50-28)11-22-38-40-30(44(22)42-26(48)18-7-3-1-4-8-18)52-17-53-31-41-39-23(12-21-16-51-29(35-21)37-25(47)14-33)45(31)43-27(49)19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2,(H,42,48)(H,43,49)(H,34,36,46)(H,35,37,47)
InChIKeyDFVPKENAGIANKF-UHFFFAOYSA-N
XLogP4.93
TPSA203.60 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.80
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide?
The IUPAC name of N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide (CID 16729262) is N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide.
What is the SMILES notation for N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide?
The canonical SMILES for N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide is O=C(CCl)Nc1nc(Cc2nnc(SCSc3nnc(Cc4csc(NC(=O)CCl)n4)n3NC(=O)c3ccccc3)n2NC(=O)c2ccccc2)cs1.
What is the InChIKey of N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide?
The InChIKey is DFVPKENAGIANKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Cl2N12O4S4/c32-13-24(46)36-28-34-20(15-50-28)11-22-38-40-30(44(22)42-26(48)18-7-3-1-4-8-18)52-17-53-31-41-39-23(12-21-16-51-29(35-21)37-25(47)14-33)45(31)43-27(49)19-9-5-2-6-10-19/h1-10,15-16H,11-14,17H2,(H,42,48)(H,43,49)(H,34,36,46)(H,35,37,47).
What are the key properties of N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide?
N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide has a molecular weight of 829.80 g/mol, XLogP of 4.93, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-benzamido-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-3-yl]sulfanylmethylsulfanyl]-5-[[2-[(2-chloroacetyl)amino]-1,3-thiazol-4-yl]methyl]-1,2,4-triazol-4-yl]benzamide is sourced from PubChem (CID 16729262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).