3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

C24H27N5OS2 — CID 10576148

IUPAC3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccccc12
InChIInChI=1S/C24H27N5OS2/c25-21-17-7-1-3-9-19(17)31-22(21)24(30)26-11-5-6-12-28-13-15-29(16-14-28)23-18-8-2-4-10-20(18)32-27-23/h1-4,7-10H,5-6,11-16,25H2,(H,26,30)
InChIKeyXZSJDMCGNCINRX-UHFFFAOYSA-N
MW465.65 g/mol
LogP4.43
Rot. Bonds7

About 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide

3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide (PubChem CID 10576148) has the molecular formula C24H27N5OS2 and a molecular weight of 465.65 g/mol. Its IUPAC name is 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
PubChem CID10576148
Molecular FormulaC24H27N5OS2
Molecular Weight465.65 g/mol
Exact Mass465.17
IUPAC Name3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide
SMILESNc1c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccccc12
InChIInChI=1S/C24H27N5OS2/c25-21-17-7-1-3-9-19(17)31-22(21)24(30)26-11-5-6-12-28-13-15-29(16-14-28)23-18-8-2-4-10-20(18)32-27-23/h1-4,7-10H,5-6,11-16,25H2,(H,26,30)
InChIKeyXZSJDMCGNCINRX-UHFFFAOYSA-N
XLogP4.43
TPSA74.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.65
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1192U90
CID 127912
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-4-fluorobenzamide;hydrochloride
CID 45259379
2-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-3-fluorobenzamide;hydrochloride
CID 45263972
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]benzamide
CID 72700557
N-[4-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]cyclohexyl]thiophene-2-carboxamide
CID 86342192
Benzo[d]isothiazole-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 3073070
Benzo[d]isothiazole-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-methyl-amide
CID 3073072
2-[4-(4-Benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-benzo[d]isothiazol-3-one
CID 10002491
N-[2-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]ethyl]-1,2-benzothiazole-3-carboxamide
CID 10025331
3-Amino-thiophene-2-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10341805
2-Amino-thiophene-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10597962
4-Amino-thiophene-3-carboxylic acid [4-(4-benzo[d]isothiazol-3-yl-piperazin-1-yl)-butyl]-amide
CID 10669552

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide (CID 10576148) is 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide is Nc1c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)sc2ccccc12.
What is the InChIKey of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
The InChIKey is XZSJDMCGNCINRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5OS2/c25-21-17-7-1-3-9-19(17)31-22(21)24(30)26-11-5-6-12-28-13-15-29(16-14-28)23-18-8-2-4-10-20(18)32-27-23/h1-4,7-10H,5-6,11-16,25H2,(H,26,30).
What are the key properties of 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide?
3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide has a molecular weight of 465.65 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 10576148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).