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

C25H31N5OS — CID 10694821

IUPACN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2c1NCCC2
InChIInChI=1S/C25H31N5OS/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/h1-2,5,7,9-11,26H,3-4,6,8,12-18H2,(H,27,31)
InChIKeyRPBVWEILTAVEHF-UHFFFAOYSA-N
MW449.62 g/mol
LogP3.99
Rot. Bonds7

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

N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide (PubChem CID 10694821) has the molecular formula C25H31N5OS and a molecular weight of 449.62 g/mol. Its IUPAC name is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
PubChem CID10694821
Molecular FormulaC25H31N5OS
Molecular Weight449.62 g/mol
Exact Mass449.22
IUPAC NameN-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
SMILESO=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2c1NCCC2
InChIInChI=1S/C25H31N5OS/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/h1-2,5,7,9-11,26H,3-4,6,8,12-18H2,(H,27,31)
InChIKeyRPBVWEILTAVEHF-UHFFFAOYSA-N
XLogP3.99
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.62
LogP ≤ 53.99
H-Bond Donors ≤ 52
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]-1,2,3,4-tetrahydroquinoline-8-carboxamide?
The IUPAC name of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide (CID 10694821) is N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide.
What is the SMILES notation for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide?
The canonical SMILES for N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide is O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cccc2c1NCCC2.
What is the InChIKey of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide?
The InChIKey is RPBVWEILTAVEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5OS/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/h1-2,5,7,9-11,26H,3-4,6,8,12-18H2,(H,27,31).
What are the key properties of N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide?
N-[4-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]butyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide has a molecular weight of 449.62 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 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]-1,2,3,4-tetrahydroquinoline-8-carboxamide is sourced from PubChem (CID 10694821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).