N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide

C25H27N5OS — CID 10575339

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2cccnc12
InChIInChI=1S/C25H27N5OS/c31-25(21-10-5-7-19-8-6-13-26-23(19)21)27-12-3-4-14-29-15-17-30(18-16-29)24-20-9-1-2-11-22(20)32-28-24/h1-2,5-11,13H,3-4,12,14-18H2,(H,27,31)
InChIKeyRKPLYODDRKZPRV-UHFFFAOYSA-N
MW445.59 g/mol
LogP4.18
Rot. Bonds7

About N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide (PubChem CID 10575339) has the molecular formula C25H27N5OS and a molecular weight of 445.59 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide
PubChem CID10575339
Molecular FormulaC25H27N5OS
Molecular Weight445.59 g/mol
Exact Mass445.19
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2cccnc12
InChIInChI=1S/C25H27N5OS/c31-25(21-10-5-7-19-8-6-13-26-23(19)21)27-12-3-4-14-29-15-17-30(18-16-29)24-20-9-1-2-11-22(20)32-28-24/h1-2,5-11,13H,3-4,12,14-18H2,(H,27,31)
InChIKeyRKPLYODDRKZPRV-UHFFFAOYSA-N
XLogP4.18
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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]quinoline-8-carboxamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide (CID 10575339) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide is O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2cccnc12.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide?
The InChIKey is RKPLYODDRKZPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5OS/c31-25(21-10-5-7-19-8-6-13-26-23(19)21)27-12-3-4-14-29-15-17-30(18-16-29)24-20-9-1-2-11-22(20)32-28-24/h1-2,5-11,13H,3-4,12,14-18H2,(H,27,31).
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide has a molecular weight of 445.59 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]quinoline-8-carboxamide is sourced from PubChem (CID 10575339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).