N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

C19H23N3O2S — CID 22575226

IUPACN-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCCC3
InChIInChI=1S/C19H23N3O2S/c23-17(20-11-10-13-6-2-1-3-7-13)14-12-21-19-22(18(14)24)15-8-4-5-9-16(15)25-19/h6,12H,1-5,7-11H2,(H,20,23)
InChIKeyIPCBGVVKRXFETF-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.26
Rot. Bonds4

About N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide

N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (PubChem CID 22575226) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
PubChem CID22575226
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide
SMILESO=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCCC3
InChIInChI=1S/C19H23N3O2S/c23-17(20-11-10-13-6-2-1-3-7-13)14-12-21-19-22(18(14)24)15-8-4-5-9-16(15)25-19/h6,12H,1-5,7-11H2,(H,20,23)
InChIKeyIPCBGVVKRXFETF-UHFFFAOYSA-N
XLogP3.26
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide (CID 22575226) is N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is O=C(NCCC1=CCCCC1)c1cnc2sc3c(n2c1=O)CCCC3.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
The InChIKey is IPCBGVVKRXFETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2S/c23-17(20-11-10-13-6-2-1-3-7-13)14-12-21-19-22(18(14)24)15-8-4-5-9-16(15)25-19/h6,12H,1-5,7-11H2,(H,20,23).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide?
N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide has a molecular weight of 357.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-4-oxo-6,7,8,9-tetrahydropyrimido[2,1-b][1,3]benzothiazole-3-carboxamide is sourced from PubChem (CID 22575226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).