N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide

C21H23N3O3S — CID 39759523

IUPACN-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)c1ccco1
InChIInChI=1S/C21H23N3O3S/c25-19(10-3-11-22-20(26)17-8-5-13-27-17)24-12-4-6-15(14-24)21-23-16-7-1-2-9-18(16)28-21/h1-2,5,7-9,13,15H,3-4,6,10-12,14H2,(H,22,26)/t15-/m1/s1
InChIKeyRRNMNZVTDVKJKS-OAHLLOKOSA-N
MW397.50 g/mol
LogP3.81
Rot. Bonds6

About N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide

N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide (PubChem CID 39759523) has the molecular formula C21H23N3O3S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide
PubChem CID39759523
Molecular FormulaC21H23N3O3S
Molecular Weight397.50 g/mol
Exact Mass397.15
IUPAC NameN-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide
SMILESO=C(NCCCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)c1ccco1
InChIInChI=1S/C21H23N3O3S/c25-19(10-3-11-22-20(26)17-8-5-13-27-17)24-12-4-6-15(14-24)21-23-16-7-1-2-9-18(16)28-21/h1-2,5,7-9,13,15H,3-4,6,10-12,14H2,(H,22,26)/t15-/m1/s1
InChIKeyRRNMNZVTDVKJKS-OAHLLOKOSA-N
XLogP3.81
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.81
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-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 9452134
[5-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-5-oxopentyl]urea
CID 9224007
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]pentane-1,4-dione
CID 9235219
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 9235840
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-cyclohexylpropan-1-one
CID 9235881
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-methylsulfanylethanone
CID 9233059
N-[4-[(3S)-3-hydroxypyrrolidin-1-yl]-4-oxobutyl]furan-2-carboxamide
CID 79030088
(3S)-3-(1,3-benzothiazol-2-yl)-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]piperidine-1-carboxamide
CID 41105453
N-[3-[3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]furan-2-carboxamide
CID 43403339
1-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 9489157
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-phenoxyethanone
CID 40804818
1-[(3S)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94124003

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The IUPAC name of N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide (CID 39759523) is N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide is O=C(NCCCC(=O)N1CCC[C@@H](c2nc3ccccc3s2)C1)c1ccco1.
What is the InChIKey of N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide?
The InChIKey is RRNMNZVTDVKJKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H23N3O3S/c25-19(10-3-11-22-20(26)17-8-5-13-27-17)24-12-4-6-15(14-24)21-23-16-7-1-2-9-18(16)28-21/h1-2,5,7-9,13,15H,3-4,6,10-12,14H2,(H,22,26)/t15-/m1/s1.
What are the key properties of N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide?
N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-4-oxobutyl]furan-2-carboxamide is sourced from PubChem (CID 39759523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).