N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide

C18H20N6OS — CID 42321021

IUPACN-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NCc1nnc2n1CCN(Cc1ccsc1)CC2)c1ccccn1
InChIInChI=1S/C18H20N6OS/c25-18(15-3-1-2-6-19-15)20-11-17-22-21-16-4-7-23(8-9-24(16)17)12-14-5-10-26-13-14/h1-3,5-6,10,13H,4,7-9,11-12H2,(H,20,25)
InChIKeyQSNUGTICQMDXNU-UHFFFAOYSA-N
MW368.47 g/mol
LogP1.72
Rot. Bonds5

About N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide

N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide (PubChem CID 42321021) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
PubChem CID42321021
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC NameN-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
SMILESO=C(NCc1nnc2n1CCN(Cc1ccsc1)CC2)c1ccccn1
InChIInChI=1S/C18H20N6OS/c25-18(15-3-1-2-6-19-15)20-11-17-22-21-16-4-7-23(8-9-24(16)17)12-14-5-10-26-13-14/h1-3,5-6,10,13H,4,7-9,11-12H2,(H,20,25)
InChIKeyQSNUGTICQMDXNU-UHFFFAOYSA-N
XLogP1.72
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-[[7-(naphthalen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 28736129
N-[[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 126464392
N-[[7-[(2,4-dimethoxy-3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide
CID 31015466
N-[[7-[[4-(dimethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenylacetamide
CID 26359119
N-(pyridin-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 53499414
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide
CID 97467204
3-fluoro-N-[[7-[(4-phenylmethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 29087242
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]pyridine-2-carboxamide
CID 18119444
N-[2-methyl-1-[7-[[4-(2-methylpropyl)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45199624
2,6-difluoro-N-[[7-[(4-phenyl-1,3-thiazol-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]benzamide
CID 31015933
N-[[7-[[4-(diethylamino)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-methoxybenzamide
CID 26350272
(3S)-N-[[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]oxolane-3-carboxamide
CID 30852562

Frequently Asked Questions

What is the IUPAC name of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide?
The IUPAC name of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide (CID 42321021) is N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide?
The canonical SMILES for N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide is O=C(NCc1nnc2n1CCN(Cc1ccsc1)CC2)c1ccccn1.
What is the InChIKey of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide?
The InChIKey is QSNUGTICQMDXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6OS/c25-18(15-3-1-2-6-19-15)20-11-17-22-21-16-4-7-23(8-9-24(16)17)12-14-5-10-26-13-14/h1-3,5-6,10,13H,4,7-9,11-12H2,(H,20,25).
What are the key properties of N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide?
N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide has a molecular weight of 368.47 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]pyridine-2-carboxamide is sourced from PubChem (CID 42321021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).