methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate

C20H20N4O3S — CID 38757487

IUPACmethyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)s1
InChIInChI=1S/C20H20N4O3S/c1-27-20(26)16-10-9-15(28-16)19(25)21-14-7-5-6-13(12-14)18-23-22-17-8-3-2-4-11-24(17)18/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,21,25)
InChIKeyCQYWXLXZTJSYBS-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.77
Rot. Bonds4

About methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate

methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate (PubChem CID 38757487) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate
PubChem CID38757487
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Namemethyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)s1
InChIInChI=1S/C20H20N4O3S/c1-27-20(26)16-10-9-15(28-16)19(25)21-14-7-5-6-13(12-14)18-23-22-17-8-3-2-4-11-24(17)18/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,21,25)
InChIKeyCQYWXLXZTJSYBS-UHFFFAOYSA-N
XLogP3.77
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate with MolForge

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Related Compounds

2,5-dimethyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thiophene-3-carboxamide
CID 55382964
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
1,3-dimethyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]thieno[3,2-d]pyrazole-5-carboxamide
CID 41489717
2-methoxy-5-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9373778
3-methoxy-4-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9087538
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489293
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
6-methoxy-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]pyridine-3-carboxamide
CID 41489560
3-methyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]thiophene-2-carboxamide
CID 91889062
3,5-dichloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18289911

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate (CID 38757487) is methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate is COC(=O)c1ccc(C(=O)Nc2cccc(-c3nnc4n3CCCCC4)c2)s1.
What is the InChIKey of methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate?
The InChIKey is CQYWXLXZTJSYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-27-20(26)16-10-9-15(28-16)19(25)21-14-7-5-6-13(12-14)18-23-22-17-8-3-2-4-11-24(17)18/h5-7,9-10,12H,2-4,8,11H2,1H3,(H,21,25).
What are the key properties of methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate?
methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]carbamoyl]thiophene-2-carboxylate is sourced from PubChem (CID 38757487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).