(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide

C16H17N3O2S — CID 9119006

IUPAC(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)/C=C/c2nc3ccccc3s2)C1
InChIInChI=1S/C16H17N3O2S/c17-16(21)11-4-3-9-19(10-11)15(20)8-7-14-18-12-5-1-2-6-13(12)22-14/h1-2,5-8,11H,3-4,9-10H2,(H2,17,21)/b8-7+/t11-/m0/s1
InChIKeyVYJAKEWUDCMHPS-AEZGRPFRSA-N
MW315.40 g/mol
LogP2.03
Rot. Bonds3

About (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide

(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide (PubChem CID 9119006) has the molecular formula C16H17N3O2S and a molecular weight of 315.40 g/mol. Its IUPAC name is (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
PubChem CID9119006
Molecular FormulaC16H17N3O2S
Molecular Weight315.40 g/mol
Exact Mass315.10
IUPAC Name(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
SMILESNC(=O)[C@H]1CCCN(C(=O)/C=C/c2nc3ccccc3s2)C1
InChIInChI=1S/C16H17N3O2S/c17-16(21)11-4-3-9-19(10-11)15(20)8-7-14-18-12-5-1-2-6-13(12)22-14/h1-2,5-8,11H,3-4,9-10H2,(H2,17,21)/b8-7+/t11-/m0/s1
InChIKeyVYJAKEWUDCMHPS-AEZGRPFRSA-N
XLogP2.03
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
1-[(E)-3-quinoxalin-2-ylprop-2-enoyl]piperidine-3-carboxamide
CID 78784791
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
(E)-3-(1,3-benzothiazol-2-yl)-1-[(2S)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 2453598
2-(2-piperidin-1-ylethenyl)-1,3-benzothiazole
CID 154110849
(E)-3-(1,3-benzothiazol-2-yl)-1-[(3S,4S)-3-hydroxy-4-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]prop-2-en-1-one
CID 131919696
(3S)-1-[4-(1,3-benzothiazol-2-ylsulfanyl)butanoyl]piperidine-3-carboxamide
CID 8852636
(E)-1-[(1S,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
CID 131930540
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527396
1-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]piperidine-3-carboxamide
CID 18159123
(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide (CID 9119006) is (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide is NC(=O)[C@H]1CCCN(C(=O)/C=C/c2nc3ccccc3s2)C1.
What is the InChIKey of (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide?
The InChIKey is VYJAKEWUDCMHPS-AEZGRPFRSA-N. The full InChI is InChI=1S/C16H17N3O2S/c17-16(21)11-4-3-9-19(10-11)15(20)8-7-14-18-12-5-1-2-6-13(12)22-14/h1-2,5-8,11H,3-4,9-10H2,(H2,17,21)/b8-7+/t11-/m0/s1.
What are the key properties of (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide?
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide has a molecular weight of 315.40 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide is sourced from PubChem (CID 9119006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).