(3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

C20H26N4O3S — CID 133115531

IUPAC(3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCCc1nc2ccccc2s1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C20H26N4O3S/c25-19(22-6-5-18-23-16-3-1-2-4-17(16)28-18)14-11-15(13-21-12-14)20(26)24-7-9-27-10-8-24/h1-4,14-15,21H,5-13H2,(H,22,25)/t14-,15+/m0/s1
InChIKeyZHNDVMDOGVXFHY-LSDHHAIUSA-N
MW402.52 g/mol
LogP1.04
Rot. Bonds5

About (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

(3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide (PubChem CID 133115531) has the molecular formula C20H26N4O3S and a molecular weight of 402.52 g/mol. Its IUPAC name is (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
PubChem CID133115531
Molecular FormulaC20H26N4O3S
Molecular Weight402.52 g/mol
Exact Mass402.17
IUPAC Name(3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
SMILESO=C(NCCc1nc2ccccc2s1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
InChIInChI=1S/C20H26N4O3S/c25-19(22-6-5-18-23-16-3-1-2-4-17(16)28-18)14-11-15(13-21-12-14)20(26)24-7-9-27-10-8-24/h1-4,14-15,21H,5-13H2,(H,22,25)/t14-,15+/m0/s1
InChIKeyZHNDVMDOGVXFHY-LSDHHAIUSA-N
XLogP1.04
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(1,3-benzothiazol-2-yl)ethyl]oxane-4-carboxamide
CID 51207996
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-[3-(morpholine-4-carbonyl)piperidin-1-yl]acetamide
CID 78836452
3-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]propan-1-one
CID 17495119
N-[2-(2-methylpyrazol-3-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 156605985
4-(1,3-benzothiazol-2-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]butan-1-one
CID 38490766
(3R,5R)-N-[2-(2,3-dihydroindol-1-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 72848218
3-amino-N-[2-(1,3-benzothiazol-2-yl)ethyl]cyclopentane-1-carboxamide;hydrochloride
CID 119692173
N-[2-(1,3-benzothiazol-2-yl)ethyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 46789652
(3R,5S)-N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 72935972
N-[2-(1,3-benzothiazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 71983741
(3R,5S)-N-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
CID 72911098
(3S,5R)-N-[3-(furan-2-ylmethylsulfanyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
CID 133109656

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide (CID 133115531) is (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide is O=C(NCCc1nc2ccccc2s1)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1.
What is the InChIKey of (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide?
The InChIKey is ZHNDVMDOGVXFHY-LSDHHAIUSA-N. The full InChI is InChI=1S/C20H26N4O3S/c25-19(22-6-5-18-23-16-3-1-2-4-17(16)28-18)14-11-15(13-21-12-14)20(26)24-7-9-27-10-8-24/h1-4,14-15,21H,5-13H2,(H,22,25)/t14-,15+/m0/s1.
What are the key properties of (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide?
(3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide has a molecular weight of 402.52 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 133115531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).