benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate

C27H35N3O2S — CID 25094661

IUPACbenzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate
SMILESCC(C)(C)CN(CCCN(Cc1cncs1)C(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H35N3O2S/c1-27(2,3)21-29(18-23-11-6-4-7-12-23)15-10-16-30(19-25-17-28-22-33-25)26(31)32-20-24-13-8-5-9-14-24/h4-9,11-14,17,22H,10,15-16,18-21H2,1-3H3
InChIKeyYKRYCKVIMYFEBP-UHFFFAOYSA-N
MW465.66 g/mol
LogP6.22
Rot. Bonds11

About benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate

benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate (PubChem CID 25094661) has the molecular formula C27H35N3O2S and a molecular weight of 465.66 g/mol. Its IUPAC name is benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate
PubChem CID25094661
Molecular FormulaC27H35N3O2S
Molecular Weight465.66 g/mol
Exact Mass465.24
IUPAC Namebenzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate
SMILESCC(C)(C)CN(CCCN(Cc1cncs1)C(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H35N3O2S/c1-27(2,3)21-29(18-23-11-6-4-7-12-23)15-10-16-30(19-25-17-28-22-33-25)26(31)32-20-24-13-8-5-9-14-24/h4-9,11-14,17,22H,10,15-16,18-21H2,1-3H3
InChIKeyYKRYCKVIMYFEBP-UHFFFAOYSA-N
XLogP6.22
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.66
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-thiazol-5-ylmethyl N-[(4-phenylphenyl)methyl]-N-[3-[(4-phenylphenyl)methyl-(1,3-thiazol-5-ylmethoxycarbonyl)amino]propyl]carbamate
CID 25094387
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-benzyl-N-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]carbamate
CID 70992469
4-[benzyl(2,2-dimethylpropyl)amino]butanoic acid
CID 119135308
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
benzyl N-(2,2-dimethylpropyl)-N-methylcarbamate
CID 110669345
1,3-thiazol-5-ylmethyl N-benzyl-N-[4-phenyl-3-(1,3-thiazol-5-ylmethylcarbamoyloxy)butyl]carbamate
CID 66832487
2-[benzyl(2,2-dimethylpropyl)amino]acetic acid
CID 119135307
ethyl(1,3-thiazol-5-ylmethyl)carbamic acid
CID 70246505
methyl N-benzyl-N-[3-[[2-phenyl-1-(1,3-thiazol-5-yl)ethoxy]carbonylamino]propyl]carbamate
CID 67977497
benzyl N-benzyl-N-ethylcarbamate
CID 70968693
benzyl N-(3-aminopropyl)-N-[4-[3-[bis(3-phenylpropyl)amino]propyl-phenylmethoxycarbonylamino]butyl]carbamate
CID 102016022

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate?
The IUPAC name of benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate (CID 25094661) is benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate.
What is the SMILES notation for benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate?
The canonical SMILES for benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate is CC(C)(C)CN(CCCN(Cc1cncs1)C(=O)OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate?
The InChIKey is YKRYCKVIMYFEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2S/c1-27(2,3)21-29(18-23-11-6-4-7-12-23)15-10-16-30(19-25-17-28-22-33-25)26(31)32-20-24-13-8-5-9-14-24/h4-9,11-14,17,22H,10,15-16,18-21H2,1-3H3.
What are the key properties of benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate?
benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate has a molecular weight of 465.66 g/mol, XLogP of 6.22, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[benzyl(2,2-dimethylpropyl)amino]propyl]-N-(1,3-thiazol-5-ylmethyl)carbamate is sourced from PubChem (CID 25094661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).