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

C18H21N3O3S — CID 46907699

IUPAC1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIInChI=1S/C18H21N3O3S/c19-17(22)12-4-6-21(7-5-12)18-20-11-16(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H2,19,22)
InChIKeyLWCOWPKRRXJNCW-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.67
Rot. Bonds3

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

1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide (PubChem CID 46907699) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
PubChem CID46907699
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
SMILESNC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1
InChIInChI=1S/C18H21N3O3S/c19-17(22)12-4-6-21(7-5-12)18-20-11-16(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H2,19,22)
InChIKeyLWCOWPKRRXJNCW-UHFFFAOYSA-N
XLogP2.67
TPSA77.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-(3,4-Dihydro-2H-Benzo[B][1,4]Dioxepin-7-yl)Thiazol-2-yl)Piperidine-4-Carboxylic Acid
CID 46907666
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]-N-phenylpiperidine-4-carboxamide
CID 46907686
ethyl 1-(5-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)thiazol-2-yl)piperidine-4-carboxylate
CID 46907687
1-[5-(2,2-Difluoro-1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907695
1-[5-(2,3-Dihydro-1,4-benzodioxin-6-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907698
1-[5-(3-Propan-2-yloxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907708
1-[5-(1,3-Benzodioxol-5-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907748
2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-pyrrolidin-1-ylbutoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 156020218
2-(3,4-dimethoxyphenyl)-N-[5-[4-(4-piperidin-1-ylbutoxy)phenyl]-1,3-thiazol-2-yl]acetamide
CID 156022269
3-(3,4-dimethoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)propanamide
CID 2445798
1-[5-(3,4-Dimethoxyphenyl)-1,3-thiazol-2-yl]piperidine-4-carboxamide
CID 46907678
5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[4-(1H-imidazol-2-yl)piperidin-1-yl]-1,3-thiazole
CID 46907732

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The IUPAC name of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide (CID 46907699) is 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-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)-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide is NC(=O)C1CCN(c2ncc(-c3ccc4c(c3)OCCCO4)s2)CC1.
What is the InChIKey of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?
The InChIKey is LWCOWPKRRXJNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c19-17(22)12-4-6-21(7-5-12)18-20-11-16(25-18)13-2-3-14-15(10-13)24-9-1-8-23-14/h2-3,10-12H,1,4-9H2,(H2,19,22).
What are the key properties of 1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide?
1-[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]piperidine-4-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.67, 3 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)-1,3-thiazol-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 46907699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).