N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide

C20H27N5O3S — CID 42689987

IUPACN-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide
SMILESCOc1ccccc1OCc1nnc2n1N(C(=O)NCC1CCCCC1)CCS2
InChIInChI=1S/C20H27N5O3S/c1-27-16-9-5-6-10-17(16)28-14-18-22-23-20-25(18)24(11-12-29-20)19(26)21-13-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,21,26)
InChIKeyOUTZLQARYSHLRT-UHFFFAOYSA-N
MW417.54 g/mol
LogP3.20
Rot. Bonds6

About N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide

N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide (PubChem CID 42689987) has the molecular formula C20H27N5O3S and a molecular weight of 417.54 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide
PubChem CID42689987
Molecular FormulaC20H27N5O3S
Molecular Weight417.54 g/mol
Exact Mass417.18
IUPAC NameN-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide
SMILESCOc1ccccc1OCc1nnc2n1N(C(=O)NCC1CCCCC1)CCS2
InChIInChI=1S/C20H27N5O3S/c1-27-16-9-5-6-10-17(16)28-14-18-22-23-20-25(18)24(11-12-29-20)19(26)21-13-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,21,26)
InChIKeyOUTZLQARYSHLRT-UHFFFAOYSA-N
XLogP3.20
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.54
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide (CID 42689987) is N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide is COc1ccccc1OCc1nnc2n1N(C(=O)NCC1CCCCC1)CCS2.
What is the InChIKey of N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide?
The InChIKey is OUTZLQARYSHLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3S/c1-27-16-9-5-6-10-17(16)28-14-18-22-23-20-25(18)24(11-12-29-20)19(26)21-13-15-7-3-2-4-8-15/h5-6,9-10,15H,2-4,7-8,11-14H2,1H3,(H,21,26).
What are the key properties of N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide?
N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide has a molecular weight of 417.54 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-3-[(2-methoxyphenoxy)methyl]-6,7-dihydro-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-5-carboxamide is sourced from PubChem (CID 42689987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).