2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide

C26H39N5O2S2 — CID 88978691

IUPAC2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide
SMILESCCCN(C(=O)c1ccccc1C(=O)NCCNCCCCCCS)C1CCc2nc(N)sc2C1
InChIInChI=1S/C26H39N5O2S2/c1-2-16-31(19-11-12-22-23(18-19)35-26(27)30-22)25(33)21-10-6-5-9-20(21)24(32)29-15-14-28-13-7-3-4-8-17-34/h5-6,9-10,19,28,34H,2-4,7-8,11-18H2,1H3,(H2,27,30)(H,29,32)
InChIKeyVUZUZTDXUUKRTO-UHFFFAOYSA-N
MW517.77 g/mol
LogP3.94
Rot. Bonds14

About 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide

2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide (PubChem CID 88978691) has the molecular formula C26H39N5O2S2 and a molecular weight of 517.77 g/mol. Its IUPAC name is 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide.

Molecular Properties

Compound Name2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide
PubChem CID88978691
Molecular FormulaC26H39N5O2S2
Molecular Weight517.77 g/mol
Exact Mass517.25
IUPAC Name2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide
SMILESCCCN(C(=O)c1ccccc1C(=O)NCCNCCCCCCS)C1CCc2nc(N)sc2C1
InChIInChI=1S/C26H39N5O2S2/c1-2-16-31(19-11-12-22-23(18-19)35-26(27)30-22)25(33)21-10-6-5-9-20(21)24(32)29-15-14-28-13-7-3-4-8-17-34/h5-6,9-10,19,28,34H,2-4,7-8,11-18H2,1H3,(H2,27,30)(H,29,32)
InChIKeyVUZUZTDXUUKRTO-UHFFFAOYSA-N
XLogP3.94
TPSA100.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.77
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide?
The IUPAC name of 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide (CID 88978691) is 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide.
What is the SMILES notation for 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide?
The canonical SMILES for 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide is CCCN(C(=O)c1ccccc1C(=O)NCCNCCCCCCS)C1CCc2nc(N)sc2C1.
What is the InChIKey of 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide?
The InChIKey is VUZUZTDXUUKRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O2S2/c1-2-16-31(19-11-12-22-23(18-19)35-26(27)30-22)25(33)21-10-6-5-9-20(21)24(32)29-15-14-28-13-7-3-4-8-17-34/h5-6,9-10,19,28,34H,2-4,7-8,11-18H2,1H3,(H2,27,30)(H,29,32).
What are the key properties of 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide?
2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide has a molecular weight of 517.77 g/mol, XLogP of 3.94, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)-2-N-propyl-1-N-[2-(6-sulfanylhexylamino)ethyl]benzene-1,2-dicarboxamide is sourced from PubChem (CID 88978691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).