1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

C18H21N3O4S — CID 67460598

IUPAC1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=NC(=O)C(c3ccc4c(c3)OCCCO4)S2)CC1
InChIInChI=1S/C18H21N3O4S/c19-16(22)11-4-6-21(7-5-11)18-20-17(23)15(26-18)12-2-3-13-14(10-12)25-9-1-8-24-13/h2-3,10-11,15H,1,4-9H2,(H2,19,22)
InChIKeyXKTMMFDDFIRWGX-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.72
Rot. Bonds2

About 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide

1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 67460598) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID67460598
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Name1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(C2=NC(=O)C(c3ccc4c(c3)OCCCO4)S2)CC1
InChIInChI=1S/C18H21N3O4S/c19-16(22)11-4-6-21(7-5-11)18-20-17(23)15(26-18)12-2-3-13-14(10-12)25-9-1-8-24-13/h2-3,10-11,15H,1,4-9H2,(H2,19,22)
InChIKeyXKTMMFDDFIRWGX-UHFFFAOYSA-N
XLogP1.72
TPSA94.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[4-[(2-Fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 68262921
5-[[4-[(4-Fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 68262923
5-[[3-Methoxy-4-(4,4,4-trifluorobutoxy)phenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 68262927
5-[[11-Ethyl-10,10-difluoro-7-(trifluoromethyl)-2,15-dioxatricyclo[14.4.0.04,9]icosa-1(16),4(9),7,17,19-pentaen-18-yl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 143222447
5-[2-[3-Methoxy-4-(4,4,4-trifluorobutoxy)phenyl]ethyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 162603582
1-(2-Benzylsulfanyl-4,5-dihydroimidazol-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 3605098
2-(3,4-dimethoxyphenyl)-1-(2-((4-methylbenzyl)thio)-4,5-dihydro-1H-imidazol-1-yl)ethanone
CID 4647987
2-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1-[5-methyl-2-(2-phenylethylimino)-1,3-thiazolidin-3-yl]ethanone
CID 4966115
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4,5-dihydro-1,3-thiazol-2-yl)propanamide
CID 40079190
1-(4-(((4,5-Dihydrothiazol-2-yl)thio)methyl)piperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 71801012
5-[(3-Methoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 68262919
5-[[3-Methoxy-4-(2-methoxyethoxy)phenyl]methyl]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 68262920

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 67460598) is 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(C2=NC(=O)C(c3ccc4c(c3)OCCCO4)S2)CC1.
What is the InChIKey of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is XKTMMFDDFIRWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c19-16(22)11-4-6-21(7-5-11)18-20-17(23)15(26-18)12-2-3-13-14(10-12)25-9-1-8-24-13/h2-3,10-11,15H,1,4-9H2,(H2,19,22).
What are the key properties of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 375.45 g/mol, XLogP of 1.72, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 67460598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).