(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide

C18H22N2O5S — CID 11280386

IUPAC(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
SMILESCOc1ccc(C2COCCOC2)c2sc(NC(=O)[C@@H]3CCCO3)nc12
InChIInChI=1S/C18H22N2O5S/c1-22-13-5-4-12(11-9-23-7-8-24-10-11)16-15(13)19-18(26-16)20-17(21)14-3-2-6-25-14/h4-5,11,14H,2-3,6-10H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyBTHVYFNHBXQRPK-AWEZNQCLSA-N
MW378.45 g/mol
LogP2.55
Rot. Bonds4

About (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide

(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide (PubChem CID 11280386) has the molecular formula C18H22N2O5S and a molecular weight of 378.45 g/mol. Its IUPAC name is (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
PubChem CID11280386
Molecular FormulaC18H22N2O5S
Molecular Weight378.45 g/mol
Exact Mass378.12
IUPAC Name(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide
SMILESCOc1ccc(C2COCCOC2)c2sc(NC(=O)[C@@H]3CCCO3)nc12
InChIInChI=1S/C18H22N2O5S/c1-22-13-5-4-12(11-9-23-7-8-24-10-11)16-15(13)19-18(26-16)20-17(21)14-3-2-6-25-14/h4-5,11,14H,2-3,6-10H2,1H3,(H,19,20,21)/t14-/m0/s1
InChIKeyBTHVYFNHBXQRPK-AWEZNQCLSA-N
XLogP2.55
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide with MolForge

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Related Compounds

N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]piperidine-1-carboxamide
CID 11303889
N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]morpholine-4-carboxamide
CID 11326842
4-[4-methoxy-2-(morpholine-4-carbonylamino)-1,3-benzothiazol-7-yl]piperidine-1-carboxylic acid
CID 22719552
N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]-2-(oxan-4-yl)acetamide
CID 11257802
N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-3-fluorobenzamide
CID 22507764
4-fluoro-N-[4-methoxy-7-(oxan-2-yl)-1,3-benzothiazol-2-yl]benzamide
CID 10172774
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)cyclopropanecarboxamide
CID 2150738
N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-pyridin-2-ylacetamide
CID 22507694
4-(chloromethyl)-N-(7-cyclohexyl-4-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 22719560
N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-4-(methoxymethyl)-4-methylpiperidine-1-carboxamide
CID 86594665
(1S,4S)-N-[7-(1,4-dioxan-2-yl)-4-methoxy-1,3-benzothiazol-2-yl]-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxamide
CID 86594658
2-(chloromethyl)-N-[4-methoxy-7-(oxan-4-yl)-1,3-benzothiazol-2-yl]pyridine-4-carboxamide
CID 22719561

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide (CID 11280386) is (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide is COc1ccc(C2COCCOC2)c2sc(NC(=O)[C@@H]3CCCO3)nc12.
What is the InChIKey of (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide?
The InChIKey is BTHVYFNHBXQRPK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22N2O5S/c1-22-13-5-4-12(11-9-23-7-8-24-10-11)16-15(13)19-18(26-16)20-17(21)14-3-2-6-25-14/h4-5,11,14H,2-3,6-10H2,1H3,(H,19,20,21)/t14-/m0/s1.
What are the key properties of (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide?
(2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide has a molecular weight of 378.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[7-(1,4-dioxepan-6-yl)-4-methoxy-1,3-benzothiazol-2-yl]oxolane-2-carboxamide is sourced from PubChem (CID 11280386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).