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

C23H25N5OS2 — CID 3073070

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIInChI=1S/C23H25N5OS2/c29-23(21-17-7-1-3-9-19(17)30-25-21)24-11-5-6-12-27-13-15-28(16-14-27)22-18-8-2-4-10-20(18)31-26-22/h1-4,7-10H,5-6,11-16H2,(H,24,29)
InChIKeyBVKLJQKPEWBBEW-UHFFFAOYSA-N
MW451.62 g/mol
LogP4.24
Rot. Bonds7

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide (PubChem CID 3073070) has the molecular formula C23H25N5OS2 and a molecular weight of 451.62 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide
PubChem CID3073070
Molecular FormulaC23H25N5OS2
Molecular Weight451.62 g/mol
Exact Mass451.15
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12
InChIInChI=1S/C23H25N5OS2/c29-23(21-17-7-1-3-9-19(17)30-25-21)24-11-5-6-12-27-13-15-28(16-14-27)22-18-8-2-4-10-20(18)31-26-22/h1-4,7-10H,5-6,11-16H2,(H,24,29)
InChIKeyBVKLJQKPEWBBEW-UHFFFAOYSA-N
XLogP4.24
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide (CID 3073070) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide is O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1nsc2ccccc12.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide?
The InChIKey is BVKLJQKPEWBBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5OS2/c29-23(21-17-7-1-3-9-19(17)30-25-21)24-11-5-6-12-27-13-15-28(16-14-27)22-18-8-2-4-10-20(18)31-26-22/h1-4,7-10H,5-6,11-16H2,(H,24,29).
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide has a molecular weight of 451.62 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2-benzothiazole-3-carboxamide is sourced from PubChem (CID 3073070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).