benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate

C25H28N2O3S — CID 70930958

IUPACbenzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate
SMILESCCCCOc1ccc(-c2nc3c(s2)CCC(NC(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C25H28N2O3S/c1-2-3-15-29-21-12-9-19(10-13-21)24-27-22-16-20(11-14-23(22)31-24)26-25(28)30-17-18-7-5-4-6-8-18/h4-10,12-13,20H,2-3,11,14-17H2,1H3,(H,26,28)
InChIKeyJDNUJOVDTOBUKV-UHFFFAOYSA-N
MW436.58 g/mol
LogP5.77
Rot. Bonds8

About benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate

benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate (PubChem CID 70930958) has the molecular formula C25H28N2O3S and a molecular weight of 436.58 g/mol. Its IUPAC name is benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate
PubChem CID70930958
Molecular FormulaC25H28N2O3S
Molecular Weight436.58 g/mol
Exact Mass436.18
IUPAC Namebenzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate
SMILESCCCCOc1ccc(-c2nc3c(s2)CCC(NC(=O)OCc2ccccc2)C3)cc1
InChIInChI=1S/C25H28N2O3S/c1-2-3-15-29-21-12-9-19(10-13-21)24-27-22-16-20(11-14-23(22)31-24)26-25(28)30-17-18-7-5-4-6-8-18/h4-10,12-13,20H,2-3,11,14-17H2,1H3,(H,26,28)
InChIKeyJDNUJOVDTOBUKV-UHFFFAOYSA-N
XLogP5.77
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.58
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S)-2-amino-5-(phenylmethoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 146278857
benzyl N-cyclobutylcarbamate;carbonic acid
CID 66730699
benzyl N-(3-oxo-5,6,7,8-tetrahydro-2H-cinnolin-7-yl)carbamate
CID 70858785
benzyl 3-(4-butoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967441
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[3-(4-ethoxyanilino)cyclobutyl]carbamate
CID 103392743
benzyl N-(6,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)carbamate
CID 11175233
5-amino-2-(4-butoxyphenyl)-1,3-thiazole-4-carboxylic acid
CID 103199894
5-(phenylmethoxycarbonylamino)-3-propan-2-yl-4,5,6,7-tetrahydroindazole-2-carboxylic acid
CID 118578727
benzyl N-[4-[2-[2-[4-(phenylmethoxycarbonylamino)cyclohexylidene]ethoxy]ethylidene]cyclohexyl]carbamate
CID 140970992
butyl (2S,4S)-2-(cyanomethyl)-4-(phenylmethoxycarbonylamino)piperidine-1-carboxylate
CID 175850660

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate?
The IUPAC name of benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate (CID 70930958) is benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate.
What is the SMILES notation for benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate?
The canonical SMILES for benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate is CCCCOc1ccc(-c2nc3c(s2)CCC(NC(=O)OCc2ccccc2)C3)cc1.
What is the InChIKey of benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate?
The InChIKey is JDNUJOVDTOBUKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3S/c1-2-3-15-29-21-12-9-19(10-13-21)24-27-22-16-20(11-14-23(22)31-24)26-25(28)30-17-18-7-5-4-6-8-18/h4-10,12-13,20H,2-3,11,14-17H2,1H3,(H,26,28).
What are the key properties of benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate?
benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate has a molecular weight of 436.58 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-(4-butoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-5-yl]carbamate is sourced from PubChem (CID 70930958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).