tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate

C37H55N3O3S — CID 123472109

IUPACtert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1nc2c(s1)CC(N(CCC)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C37H55N3O3S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34(41)39-35-38-32-28-27-31(30-33(32)44-35)40(29-7-2)36(42)43-37(3,4)5/h8-9,11-12,14-15,17-18,20-21,23-24,31H,6-7,10,13,16,19,22,25-30H2,1-5H3,(H,38,39,41)
InChIKeyKOCPMGZSZCMVNM-UHFFFAOYSA-N
MW621.93 g/mol
LogP10.06
Rot. Bonds18

About tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate

tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate (PubChem CID 123472109) has the molecular formula C37H55N3O3S and a molecular weight of 621.93 g/mol. Its IUPAC name is tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
PubChem CID123472109
Molecular FormulaC37H55N3O3S
Molecular Weight621.93 g/mol
Exact Mass621.40
IUPAC Nametert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate
SMILESCCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1nc2c(s1)CC(N(CCC)C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C37H55N3O3S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34(41)39-35-38-32-28-27-31(30-33(32)44-35)40(29-7-2)36(42)43-37(3,4)5/h8-9,11-12,14-15,17-18,20-21,23-24,31H,6-7,10,13,16,19,22,25-30H2,1-5H3,(H,38,39,41)
InChIKeyKOCPMGZSZCMVNM-UHFFFAOYSA-N
XLogP10.06
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.93
LogP ≤ 510.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate?
The IUPAC name of tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate (CID 123472109) is tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate.
What is the SMILES notation for tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate?
The canonical SMILES for tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate is CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)Nc1nc2c(s1)CC(N(CCC)C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate?
The InChIKey is KOCPMGZSZCMVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H55N3O3S/c1-6-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-34(41)39-35-38-32-28-27-31(30-33(32)44-35)40(29-7-2)36(42)43-37(3,4)5/h8-9,11-12,14-15,17-18,20-21,23-24,31H,6-7,10,13,16,19,22,25-30H2,1-5H3,(H,38,39,41).
What are the key properties of tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate?
tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate has a molecular weight of 621.93 g/mol, XLogP of 10.06, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(docosa-4,7,10,13,16,19-hexaenoylamino)-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl]-N-propylcarbamate is sourced from PubChem (CID 123472109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).