N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

C25H31N3O3S2 — CID 38901679

IUPACN-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H31N3O3S2/c1-18(2)19-9-11-21(12-10-19)33(30,31)28-16-13-20(14-17-28)25(29)26-15-5-8-24-27-22-6-3-4-7-23(22)32-24/h3-4,6-7,9-12,18,20H,5,8,13-17H2,1-2H3,(H,26,29)
InChIKeyRYVKKXCAZJWMMJ-UHFFFAOYSA-N
MW485.68 g/mol
LogP4.57
Rot. Bonds8

About N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide

N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 38901679) has the molecular formula C25H31N3O3S2 and a molecular weight of 485.68 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID38901679
Molecular FormulaC25H31N3O3S2
Molecular Weight485.68 g/mol
Exact Mass485.18
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3nc4ccccc4s3)CC2)cc1
InChIInChI=1S/C25H31N3O3S2/c1-18(2)19-9-11-21(12-10-19)33(30,31)28-16-13-20(14-17-28)25(29)26-15-5-8-24-27-22-6-3-4-7-23(22)32-24/h3-4,6-7,9-12,18,20H,5,8,13-17H2,1-2H3,(H,26,29)
InChIKeyRYVKKXCAZJWMMJ-UHFFFAOYSA-N
XLogP4.57
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.68
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 119430099
N-[2-[(2-chlorobenzoyl)amino]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55659434
N-(3-aminobutyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119495455
N-[2-(ethylamino)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide;hydrochloride
CID 119505248
N-(1-benzothiophen-3-ylmethyl)-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 55785774
N-[3-(2-chlorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649073
N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 27333469
1-(4-methylphenyl)sulfonyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 8795286
1-(4-propan-2-ylphenyl)sulfonyl-N-prop-2-enylpiperidine-4-carboxamide
CID 40628999
N-[2-(furan-2-carbonylamino)ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide
CID 38225023
N-[2-(1,3-benzothiazol-2-yl)ethyl]-4-propan-2-ylbenzenesulfonamide
CID 78809854
N-(1,3-benzothiazol-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831825

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide (CID 38901679) is N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is CC(C)c1ccc(S(=O)(=O)N2CCC(C(=O)NCCCc3nc4ccccc4s3)CC2)cc1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is RYVKKXCAZJWMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3S2/c1-18(2)19-9-11-21(12-10-19)33(30,31)28-16-13-20(14-17-28)25(29)26-15-5-8-24-27-22-6-3-4-7-23(22)32-24/h3-4,6-7,9-12,18,20H,5,8,13-17H2,1-2H3,(H,26,29).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 485.68 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)propyl]-1-(4-propan-2-ylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 38901679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).