3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide

C20H22N4O3S — CID 36749666

IUPAC3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1nc(CCNC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C20H22N4O3S/c1-13-22-15(12-28-13)6-7-21-20(25)16-11-24(2)23-19(16)14-4-5-17-18(10-14)27-9-3-8-26-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,21,25)
InChIKeyWRZJWFHSFUYBHZ-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.99
Rot. Bonds5

About 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide (PubChem CID 36749666) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide
PubChem CID36749666
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide
SMILESCc1nc(CCNC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cs1
InChIInChI=1S/C20H22N4O3S/c1-13-22-15(12-28-13)6-7-21-20(25)16-11-24(2)23-19(16)14-4-5-17-18(10-14)27-9-3-8-26-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,21,25)
InChIKeyWRZJWFHSFUYBHZ-UHFFFAOYSA-N
XLogP2.99
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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methyl (E)-5-[[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazole-4-carbonyl]amino]pent-2-enoate
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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide (CID 36749666) is 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide is Cc1nc(CCNC(=O)c2cn(C)nc2-c2ccc3c(c2)OCCCO3)cs1.
What is the InChIKey of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide?
The InChIKey is WRZJWFHSFUYBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-13-22-15(12-28-13)6-7-21-20(25)16-11-24(2)23-19(16)14-4-5-17-18(10-14)27-9-3-8-26-17/h4-5,10-12H,3,6-9H2,1-2H3,(H,21,25).
What are the key properties of 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide?
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide has a molecular weight of 398.49 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methyl-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 36749666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).