3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide

C18H20N2O2S — CID 171139745

IUPAC3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)N(C1CCOCC1)C1CC1
InChIInChI=1S/C18H20N2O2S/c21-18(20(13-5-6-13)14-9-11-22-12-10-14)8-7-17-19-15-3-1-2-4-16(15)23-17/h1-4,7-8,13-14H,5-6,9-12H2
InChIKeyZFNSQMFJQKVRPV-UHFFFAOYSA-N
MW328.44 g/mol
LogP3.48
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide

3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide (PubChem CID 171139745) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide
PubChem CID171139745
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide
SMILESO=C(C=Cc1nc2ccccc2s1)N(C1CCOCC1)C1CC1
InChIInChI=1S/C18H20N2O2S/c21-18(20(13-5-6-13)14-9-11-22-12-10-14)8-7-17-19-15-3-1-2-4-16(15)23-17/h1-4,7-8,13-14H,5-6,9-12H2
InChIKeyZFNSQMFJQKVRPV-UHFFFAOYSA-N
XLogP3.48
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-ethylprop-2-enamide
CID 55520338
3-(1,3-benzothiazol-2-yl)-N-cyclohexyl-N-methylprop-2-enamide
CID 76857537
[(3S)-2-oxooxolan-3-yl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 7907500
(E)-3-(1,3-benzothiazol-2-yl)-N-cyclohexylprop-2-enamide
CID 7732680
(E)-3-(1,3-benzothiazol-2-yl)-N,N-dibutylprop-2-enamide
CID 55598803
(E)-3-(1,3-benzothiazol-2-yl)-N-[(1R,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7478852
(E)-3-(1,3-benzothiazol-2-yl)-N-(2-methylcyclohexyl)prop-2-enamide
CID 6211925
(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
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(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
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
(E)-3-(1,3-benzothiazol-2-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 7732271

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide (CID 171139745) is 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide is O=C(C=Cc1nc2ccccc2s1)N(C1CCOCC1)C1CC1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide?
The InChIKey is ZFNSQMFJQKVRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c21-18(20(13-5-6-13)14-9-11-22-12-10-14)8-7-17-19-15-3-1-2-4-16(15)23-17/h1-4,7-8,13-14H,5-6,9-12H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide?
3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide has a molecular weight of 328.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-cyclopropyl-N-(oxan-4-yl)prop-2-enamide is sourced from PubChem (CID 171139745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).