N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide

C20H25N3O3S — CID 167764700

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CC2CCNCC2)sc1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N3O3S/c1-13-19(27-18(22-13)11-14-5-7-21-8-6-14)20(24)23-15-3-4-16-17(12-15)26-10-2-9-25-16/h3-4,12,14,21H,2,5-11H2,1H3,(H,23,24)
InChIKeyJXYINOHLKJDPEV-UHFFFAOYSA-N
MW387.51 g/mol
LogP3.41
Rot. Bonds4

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide (PubChem CID 167764700) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
PubChem CID167764700
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
SMILESCc1nc(CC2CCNCC2)sc1C(=O)Nc1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H25N3O3S/c1-13-19(27-18(22-13)11-14-5-7-21-8-6-14)20(24)23-15-3-4-16-17(12-15)26-10-2-9-25-16/h3-4,12,14,21H,2,5-11H2,1H3,(H,23,24)
InChIKeyJXYINOHLKJDPEV-UHFFFAOYSA-N
XLogP3.41
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-benzyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 35534478
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(dimethylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 75396049
4-methyl-N-[(4-methylthiophen-2-yl)methyl]-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide
CID 167926834
2-(cyclopropylmethyl)-4-methyl-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)-1,3-thiazole-5-carboxamide
CID 126791565
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 27160888
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
CID 28934755
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-propan-2-ylthiophene-2-carboxamide
CID 60567376
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2,3-dimethylquinoxaline-6-carboxamide
CID 46563844
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)thiophene-2-carboxamide
CID 61092118
2-[(4-chlorobenzoyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-1,3-thiazole-5-carboxamide
CID 1468246
N-(1,3-benzodioxol-5-yl)-4-methyl-2-(pyridin-3-yloxymethyl)-1,3-thiazole-5-carboxamide
CID 110342039
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methyl-2-[(3-methylbenzoyl)amino]-1,3-thiazole-5-carboxamide
CID 1468257

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide (CID 167764700) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide is Cc1nc(CC2CCNCC2)sc1C(=O)Nc1ccc2c(c1)OCCCO2.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
The InChIKey is JXYINOHLKJDPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-13-19(27-18(22-13)11-14-5-7-21-8-6-14)20(24)23-15-3-4-16-17(12-15)26-10-2-9-25-16/h3-4,12,14,21H,2,5-11H2,1H3,(H,23,24).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 387.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2-(piperidin-4-ylmethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 167764700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).