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

C22H28N6OS — CID 42498918

IUPACN-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccsc1)CC2
InChIInChI=1S/C22H28N6OS/c1-16(2)12-19(24-22(29)18-4-3-7-23-13-18)21-26-25-20-5-8-27(9-10-28(20)21)14-17-6-11-30-15-17/h3-4,6-7,11,13,15-16,19H,5,8-10,12,14H2,1-2H3,(H,24,29)/t19-/m0/s1
InChIKeyRSORIAPCDYRQLJ-IBGZPJMESA-N
MW424.57 g/mol
LogP3.31
Rot. Bonds7

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

N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide (PubChem CID 42498918) has the molecular formula C22H28N6OS and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide
PubChem CID42498918
Molecular FormulaC22H28N6OS
Molecular Weight424.57 g/mol
Exact Mass424.20
IUPAC NameN-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccsc1)CC2
InChIInChI=1S/C22H28N6OS/c1-16(2)12-19(24-22(29)18-4-3-7-23-13-18)21-26-25-20-5-8-27(9-10-28(20)21)14-17-6-11-30-15-17/h3-4,6-7,11,13,15-16,19H,5,8-10,12,14H2,1-2H3,(H,24,29)/t19-/m0/s1
InChIKeyRSORIAPCDYRQLJ-IBGZPJMESA-N
XLogP3.31
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[1-[7-(furan-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 45246689
3,5-dimethyl-N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide
CID 42275168
N-[(1S)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 26349475
N-[1-[7-[[4-(2-hydroxyethoxy)phenyl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 45222076
N-[(1R)-1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 26347810
N-[1-[7-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]pyridine-3-carboxamide
CID 45211508
N-[1-[7-[(5-methylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 45200763
N-[(1R)-3-methyl-1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 26275850
N-[(1R)-1-[7-[(3-ethoxy-4-hydroxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]pyridine-3-carboxamide
CID 29255379
N-[3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
CID 45197261
N-[(1R)-3-methyl-1-[7-[(3,4,5-trimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
CID 42345312
N-[(1R)-2-methyl-1-[7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]furan-3-carboxamide
CID 42364175

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide?
The IUPAC name of N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide (CID 42498918) is N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide is CC(C)C[C@H](NC(=O)c1cccnc1)c1nnc2n1CCN(Cc1ccsc1)CC2.
What is the InChIKey of N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide?
The InChIKey is RSORIAPCDYRQLJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H28N6OS/c1-16(2)12-19(24-22(29)18-4-3-7-23-13-18)21-26-25-20-5-8-27(9-10-28(20)21)14-17-6-11-30-15-17/h3-4,6-7,11,13,15-16,19H,5,8-10,12,14H2,1-2H3,(H,24,29)/t19-/m0/s1.
What are the key properties of N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide?
N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-methyl-1-[7-(thiophen-3-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]pyridine-3-carboxamide is sourced from PubChem (CID 42498918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).