1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate

C39H36N4O4S2 — CID 25094387

IUPAC1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate
SMILESO=C(OCc1cncs1)N(CCCN(Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1cncs1)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H36N4O4S2/c44-38(46-26-36-22-40-28-48-36)42(24-30-12-16-34(17-13-30)32-8-3-1-4-9-32)20-7-21-43(39(45)47-27-37-23-41-29-49-37)25-31-14-18-35(19-15-31)33-10-5-2-6-11-33/h1-6,8-19,22-23,28-29H,7,20-21,24-27H2
InChIKeyXUVPDRSOXBHDOO-UHFFFAOYSA-N
MW688.88 g/mol
LogP9.30
Rot. Bonds14

About 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate

1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate (PubChem CID 25094387) has the molecular formula C39H36N4O4S2 and a molecular weight of 688.88 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate
PubChem CID25094387
Molecular FormulaC39H36N4O4S2
Molecular Weight688.88 g/mol
Exact Mass688.22
IUPAC Name1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate
SMILESO=C(OCc1cncs1)N(CCCN(Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1cncs1)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C39H36N4O4S2/c44-38(46-26-36-22-40-28-48-36)42(24-30-12-16-34(17-13-30)32-8-3-1-4-9-32)20-7-21-43(39(45)47-27-37-23-41-29-49-37)25-31-14-18-35(19-15-31)33-10-5-2-6-11-33/h1-6,8-19,22-23,28-29H,7,20-21,24-27H2
InChIKeyXUVPDRSOXBHDOO-UHFFFAOYSA-N
XLogP9.30
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.88
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid
CID 67977409
benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate
CID 25094661
1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
CID 66832487
1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 70992469
[2-(4-phenylphenyl)-1-(1,3-thiazol-5-yl)ethyl] N-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-N-[(4-phenylphenyl)methyl]carbamate
CID 91253398
methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate
CID 67977497
ethyl 2-[1,3-thiazol-5-ylmethoxycarbonyl-[3-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]acetate
CID 25094936
2-[benzyl(phenylmethoxycarbonyl)amino]ethyl-(2-hydroxyethyl)carbamic acid
CID 18423744
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
(4-phenylphenyl)methyl pyridine-3-carboxylate
CID 9414004
4-[N-(1,3-thiazol-5-ylmethyl)anilino]butanoic acid
CID 112641371
ethyl(1,3-thiazol-5-ylmethyl)carbamic acid
CID 70246505

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate (CID 25094387) is 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate is O=C(OCc1cncs1)N(CCCN(Cc1ccc(-c2ccccc2)cc1)C(=O)OCc1cncs1)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate?
The InChIKey is XUVPDRSOXBHDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36N4O4S2/c44-38(46-26-36-22-40-28-48-36)42(24-30-12-16-34(17-13-30)32-8-3-1-4-9-32)20-7-21-43(39(45)47-27-37-23-41-29-49-37)25-31-14-18-35(19-15-31)33-10-5-2-6-11-33/h1-6,8-19,22-23,28-29H,7,20-21,24-27H2.
What are the key properties of 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate?
1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate has a molecular weight of 688.88 g/mol, XLogP of 9.30, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate is sourced from PubChem (CID 25094387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).