(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide

C29H35N3O3S — CID 121262767

IUPAC(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
SMILESCCCCCC(NC(=O)[C@@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H35N3O3S/c1-2-3-5-15-24(27(34)29-31-23-14-8-9-16-25(23)36-29)30-28(35)22-13-10-19-32(20-22)26(33)18-17-21-11-6-4-7-12-21/h4,6-9,11-12,14,16,22,24H,2-3,5,10,13,15,17-20H2,1H3,(H,30,35)/t22-,24?/m1/s1
InChIKeyFSUCCZHDKGKXGW-LETIRJCYSA-N
MW505.68 g/mol
LogP5.42
Rot. Bonds11

About (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide

(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide (PubChem CID 121262767) has the molecular formula C29H35N3O3S and a molecular weight of 505.68 g/mol. Its IUPAC name is (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
PubChem CID121262767
Molecular FormulaC29H35N3O3S
Molecular Weight505.68 g/mol
Exact Mass505.24
IUPAC Name(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
SMILESCCCCCC(NC(=O)[C@@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C29H35N3O3S/c1-2-3-5-15-24(27(34)29-31-23-14-8-9-16-25(23)36-29)30-28(35)22-13-10-19-32(20-22)26(33)18-17-21-11-6-4-7-12-21/h4,6-9,11-12,14,16,22,24H,2-3,5,10,13,15,17-20H2,1H3,(H,30,35)/t22-,24?/m1/s1
InChIKeyFSUCCZHDKGKXGW-LETIRJCYSA-N
XLogP5.42
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.68
LogP ≤ 55.42
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

benzyl N-[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-1-(3-phenylpropanoyl)piperidine-3-carbonyl]amino]hexyl]carbamate
CID 121250165
N-[(2S)-1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]cyclohexanecarboxamide
CID 121262727
(3R)-1-acetyl-N-[6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]piperidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 154956702
tert-butyl (3R)-3-[[1-(1,3-benzothiazol-2-yl)-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoyl]piperidine-1-carboxylate
CID 174987965
benzyl N-[6-(1,3-benzothiazol-2-yl)-5-(cyclopentanecarbonylamino)-6-oxohexyl]carbamate
CID 174986386
(3S)-1-octanoyl-N-[(2S)-3-oxo-1-phenylbutan-2-yl]piperidine-3-carboxamide
CID 135300976
N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1,2,3,4-tetrahydronaphthalene-1-carboxamide
CID 121262707
(3S)-N-methyl-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 154967020
2-[(1-butanoylpiperidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119165985
N-(1,3-benzothiazol-2-yl)-1-propanoylpiperidine-3-carboxamide
CID 60527440
(2S)-2-[[(3S)-1-butanoylpiperidine-3-carbonyl]amino]heptanoic acid
CID 97337442
[(5S)-6-(1,3-benzothiazol-2-yl)-6-oxo-5-[[(3R)-piperidine-3-carbonyl]amino]hexyl]-benzylcarbamic acid
CID 121250154

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
The IUPAC name of (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide (CID 121262767) is (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide is CCCCCC(NC(=O)[C@@H]1CCCN(C(=O)CCc2ccccc2)C1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
The InChIKey is FSUCCZHDKGKXGW-LETIRJCYSA-N. The full InChI is InChI=1S/C29H35N3O3S/c1-2-3-5-15-24(27(34)29-31-23-14-8-9-16-25(23)36-29)30-28(35)22-13-10-19-32(20-22)26(33)18-17-21-11-6-4-7-12-21/h4,6-9,11-12,14,16,22,24H,2-3,5,10,13,15,17-20H2,1H3,(H,30,35)/t22-,24?/m1/s1.
What are the key properties of (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide?
(3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide has a molecular weight of 505.68 g/mol, XLogP of 5.42, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[1-(1,3-benzothiazol-2-yl)-1-oxoheptan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide is sourced from PubChem (CID 121262767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).