3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride

C29H28ClN5O2S4 — CID 159108654

IUPAC3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride
SMILESCC(CC(=O)Nc1ccc2cnsc2c1)c1ccsc1.Cl.NC(CC(=O)Nc1ccc2cnsc2c1)c1ccsc1
InChIInChI=1S/C15H14N2OS2.C14H13N3OS2.ClH/c1-10(12-4-5-19-9-12)6-15(18)17-13-3-2-11-8-16-20-14(11)7-13;15-12(10-3-4-19-8-10)6-14(18)17-11-2-1-9-7-16-20-13(9)5-11;/h2-5,7-10H,6H2,1H3,(H,17,18);1-5,7-8,12H,6,15H2,(H,17,18);1H
InChIKeyKDOQQLUNEGETCJ-UHFFFAOYSA-N
MW642.30 g/mol
LogP8.30
Rot. Bonds8

About 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride

3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride (PubChem CID 159108654) has the molecular formula C29H28ClN5O2S4 and a molecular weight of 642.30 g/mol. Its IUPAC name is 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride
PubChem CID159108654
Molecular FormulaC29H28ClN5O2S4
Molecular Weight642.30 g/mol
Exact Mass641.08
IUPAC Name3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride
SMILESCC(CC(=O)Nc1ccc2cnsc2c1)c1ccsc1.Cl.NC(CC(=O)Nc1ccc2cnsc2c1)c1ccsc1
InChIInChI=1S/C15H14N2OS2.C14H13N3OS2.ClH/c1-10(12-4-5-19-9-12)6-15(18)17-13-3-2-11-8-16-20-14(11)7-13;15-12(10-3-4-19-8-10)6-14(18)17-11-2-1-9-7-16-20-13(9)5-11;/h2-5,7-10H,6H2,1H3,(H,17,18);1-5,7-8,12H,6,15H2,(H,17,18);1H
InChIKeyKDOQQLUNEGETCJ-UHFFFAOYSA-N
XLogP8.30
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.30
LogP ≤ 58.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride?
The IUPAC name of 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride (CID 159108654) is 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride is CC(CC(=O)Nc1ccc2cnsc2c1)c1ccsc1.Cl.NC(CC(=O)Nc1ccc2cnsc2c1)c1ccsc1.
What is the InChIKey of 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride?
The InChIKey is KDOQQLUNEGETCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2OS2.C14H13N3OS2.ClH/c1-10(12-4-5-19-9-12)6-15(18)17-13-3-2-11-8-16-20-14(11)7-13;15-12(10-3-4-19-8-10)6-14(18)17-11-2-1-9-7-16-20-13(9)5-11;/h2-5,7-10H,6H2,1H3,(H,17,18);1-5,7-8,12H,6,15H2,(H,17,18);1H.
What are the key properties of 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride?
3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride has a molecular weight of 642.30 g/mol, XLogP of 8.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylpropanamide;N-(1,2-benzothiazol-6-yl)-3-thiophen-3-ylbutanamide;hydrochloride is sourced from PubChem (CID 159108654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).