1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate

C27H28N4O4S2 — CID 66832487

IUPAC1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
SMILESO=C(NCc1cncs1)OC(CCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C27H28N4O4S2/c32-26(30-16-24-14-28-19-36-24)35-23(13-21-7-3-1-4-8-21)11-12-31(17-22-9-5-2-6-10-22)27(33)34-18-25-15-29-20-37-25/h1-10,14-15,19-20,23H,11-13,16-18H2,(H,30,32)
InChIKeyMBWRIDIOVRTMBX-UHFFFAOYSA-N
MW536.68 g/mol
LogP5.67
Rot. Bonds12

About 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate

1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate (PubChem CID 66832487) has the molecular formula C27H28N4O4S2 and a molecular weight of 536.68 g/mol. Its IUPAC name is 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate.

Molecular Properties

Compound Name1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
PubChem CID66832487
Molecular FormulaC27H28N4O4S2
Molecular Weight536.68 g/mol
Exact Mass536.16
IUPAC Name1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
SMILESO=C(NCc1cncs1)OC(CCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1
InChIInChI=1S/C27H28N4O4S2/c32-26(30-16-24-14-28-19-36-24)35-23(13-21-7-3-1-4-8-21)11-12-31(17-22-9-5-2-6-10-22)27(33)34-18-25-15-29-20-37-25/h1-10,14-15,19-20,23H,11-13,16-18H2,(H,30,32)
InChIKeyMBWRIDIOVRTMBX-UHFFFAOYSA-N
XLogP5.67
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.68
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-thiazol-5-ylmethyl N-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 70992469
1,3-thiazol-5-ylmethyl N-benzyl-N-[1-phenyl-4-(1,3-thiazol-5-ylmethylcarbamoyloxy)butan-2-yl]carbamate
CID 66832489
1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate
CID 25094387
methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate
CID 67977497
1,3-thiazol-5-ylmethyl N-(1-phenylpentan-2-yl)carbamate
CID 123306319
1,3-thiazol-5-ylmethyl N-[3-hydroxy-1-phenyl-4-(phenylmethoxycarbonylamino)butan-2-yl]carbamate
CID 68973508
[2-phenyl-1-(1,3-thiazol-5-yl)ethyl] N-[2-(phenoxycarbonylamino)-4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
CID 25097769
benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate
CID 25094661
1,3-thiazol-5-ylmethyl N-[(2R,5R)-5-[[(2S)-2-methylbutanoyl]amino]-1,6-diphenylhexan-2-yl]carbamate
CID 57405187
propan-2-yl N-(1,3-thiazol-5-ylmethyl)carbamate
CID 116658029
4-[[3-[(4-methoxycarbonylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]methyl]benzoic acid
CID 67977409
1,3-thiazol-5-ylmethyl N-[(2R)-1-[2,2-dimethylpropyl-[(2S)-3-phenyl-2-(1,3-thiazol-5-ylmethoxycarbonylamino)propyl]amino]-3-phenylpropan-2-yl]carbamate
CID 11853693

Frequently Asked Questions

What is the IUPAC name of 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate?
The IUPAC name of 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate (CID 66832487) is 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate.
What is the SMILES notation for 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate?
The canonical SMILES for 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate is O=C(NCc1cncs1)OC(CCN(Cc1ccccc1)C(=O)OCc1cncs1)Cc1ccccc1.
What is the InChIKey of 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate?
The InChIKey is MBWRIDIOVRTMBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S2/c32-26(30-16-24-14-28-19-36-24)35-23(13-21-7-3-1-4-8-21)11-12-31(17-22-9-5-2-6-10-22)27(33)34-18-25-15-29-20-37-25/h1-10,14-15,19-20,23H,11-13,16-18H2,(H,30,32).
What are the key properties of 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate?
1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate has a molecular weight of 536.68 g/mol, XLogP of 5.67, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate is sourced from PubChem (CID 66832487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).