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

C21H22N6OS — CID 41489717

IUPAC1,3-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
SMILESCc1nn(C)c2sc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)cc12
InChIInChI=1S/C21H22N6OS/c1-13-16-12-17(29-21(16)26(2)25-13)20(28)22-15-8-6-7-14(11-15)19-24-23-18-9-4-3-5-10-27(18)19/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,22,28)
InChIKeyNTJKRTDNLXLNHN-UHFFFAOYSA-N
MW406.52 g/mol
LogP4.18
Rot. Bonds3

About 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

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 (PubChem CID 41489717) has the molecular formula C21H22N6OS and a molecular weight of 406.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,3-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
PubChem CID41489717
Molecular FormulaC21H22N6OS
Molecular Weight406.52 g/mol
Exact Mass406.16
IUPAC Name1,3-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
SMILESCc1nn(C)c2sc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)cc12
InChIInChI=1S/C21H22N6OS/c1-13-16-12-17(29-21(16)26(2)25-13)20(28)22-15-8-6-7-14(11-15)19-24-23-18-9-4-3-5-10-27(18)19/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,22,28)
InChIKeyNTJKRTDNLXLNHN-UHFFFAOYSA-N
XLogP4.18
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.52
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
1-(2-chlorophenyl)-3-methyl-N-[4-(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 4028773
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489293
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286
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
4-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119680951
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
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]cyclohexanecarboxamide
CID 8960812
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nn(C)c2sc(C(=O)Nc3cccc(-c4nnc5n4CCCCC5)c3)cc12.
What is the InChIKey of 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?
The InChIKey is NTJKRTDNLXLNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6OS/c1-13-16-12-17(29-21(16)26(2)25-13)20(28)22-15-8-6-7-14(11-15)19-24-23-18-9-4-3-5-10-27(18)19/h6-8,11-12H,3-5,9-10H2,1-2H3,(H,22,28).
What are the key properties of 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?
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 has a molecular weight of 406.52 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 41489717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).