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

C15H16N2O3S — CID 131919805

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C15H16N2O3S/c1-10-17-12(9-21-10)15(18)16-8-11-3-4-13-14(7-11)20-6-2-5-19-13/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyJDGRPKXTRVQXQX-UHFFFAOYSA-N
MW304.37 g/mol
LogP2.54
Rot. Bonds3

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide (PubChem CID 131919805) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
PubChem CID131919805
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide
SMILESCc1nc(C(=O)NCc2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C15H16N2O3S/c1-10-17-12(9-21-10)15(18)16-8-11-3-4-13-14(7-11)20-6-2-5-19-13/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,18)
InChIKeyJDGRPKXTRVQXQX-UHFFFAOYSA-N
XLogP2.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-propyl-1,3-thiazole-4-carboxamide
CID 72911057
N-(1,3-benzodioxol-5-ylmethyl)-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9124350
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3,5-trimethylpyrazole-4-carboxamide
CID 146123063
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-methylbutanoylamino)-1,3-thiazole-4-carboxamide
CID 46172461
2-(2-aminoethyl)-N-(1,3-benzodioxol-5-ylmethyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 120615950
N-[[4-(dimethylamino)phenyl]methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443698
N-[(4-fluorophenyl)methyl]-2-methyl-1,3-thiazole-4-carboxamide
CID 47443309
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-methoxybenzoyl)amino]-1,3-thiazole-4-carboxamide
CID 84555699
3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylurea
CID 66502369
N-(1,3-benzodioxol-5-ylmethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 8869276
N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 27259757
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-hydroxyacetamide
CID 115139805

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide (CID 131919805) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide is Cc1nc(C(=O)NCc2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide?
The InChIKey is JDGRPKXTRVQXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S/c1-10-17-12(9-21-10)15(18)16-8-11-3-4-13-14(7-11)20-6-2-5-19-13/h3-4,7,9H,2,5-6,8H2,1H3,(H,16,18).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide has a molecular weight of 304.37 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 131919805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).