2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide

C36H37N3O3S — CID 134391411

IUPAC2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide
SMILESCCCCN(CCC)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C36H37N3O3S/c1-3-5-19-39(18-4-2)35(40)25-14-7-6-13-24(25)30-27-22-23-12-10-20-38-21-11-15-26(32(23)38)33(27)42-36(41)31(30)34-37-28-16-8-9-17-29(28)43-34/h6-9,13-14,16-17,22H,3-5,10-12,15,18-21H2,1-2H3
InChIKeyMLWQTKRAYBEMOB-UHFFFAOYSA-N
MW591.78 g/mol
LogP8.09
Rot. Bonds8

About 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide

2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide (PubChem CID 134391411) has the molecular formula C36H37N3O3S and a molecular weight of 591.78 g/mol. Its IUPAC name is 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide.

Molecular Properties

Compound Name2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide
PubChem CID134391411
Molecular FormulaC36H37N3O3S
Molecular Weight591.78 g/mol
Exact Mass591.26
IUPAC Name2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide
SMILESCCCCN(CCC)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3
InChIInChI=1S/C36H37N3O3S/c1-3-5-19-39(18-4-2)35(40)25-14-7-6-13-24(25)30-27-22-23-12-10-20-38-21-11-15-26(32(23)38)33(27)42-36(41)31(30)34-37-28-16-8-9-17-29(28)43-34/h6-9,13-14,16-17,22H,3-5,10-12,15,18-21H2,1-2H3
InChIKeyMLWQTKRAYBEMOB-UHFFFAOYSA-N
XLogP8.09
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.78
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide?
The IUPAC name of 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide (CID 134391411) is 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide.
What is the SMILES notation for 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide?
The canonical SMILES for 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide is CCCCN(CCC)C(=O)c1ccccc1-c1c(-c2nc3ccccc3s2)c(=O)oc2c3c4c(cc12)CCCN4CCC3.
What is the InChIKey of 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide?
The InChIKey is MLWQTKRAYBEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37N3O3S/c1-3-5-19-39(18-4-2)35(40)25-14-7-6-13-24(25)30-27-22-23-12-10-20-38-21-11-15-26(32(23)38)33(27)42-36(41)31(30)34-37-28-16-8-9-17-29(28)43-34/h6-9,13-14,16-17,22H,3-5,10-12,15,18-21H2,1-2H3.
What are the key properties of 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide?
2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide has a molecular weight of 591.78 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,3-benzothiazol-2-yl)-4-oxo-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),5,8-tetraen-6-yl]-N-butyl-N-propylbenzamide is sourced from PubChem (CID 134391411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).