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

C25H33N5OS — CID 42275168

IUPAC3,5-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
SMILESCc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccsc2)CC3)c1
InChIInChI=1S/C25H33N5OS/c1-17(2)11-22(26-25(31)21-13-18(3)12-19(4)14-21)24-28-27-23-5-7-29(8-9-30(23)24)15-20-6-10-32-16-20/h6,10,12-14,16-17,22H,5,7-9,11,15H2,1-4H3,(H,26,31)/t22-/m0/s1
InChIKeyPEPWKEQWILDPTJ-QFIPXVFZSA-N
MW451.64 g/mol
LogP4.53
Rot. Bonds7

About 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

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 (PubChem CID 42275168) has the molecular formula C25H33N5OS and a molecular weight of 451.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,5-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
PubChem CID42275168
Molecular FormulaC25H33N5OS
Molecular Weight451.64 g/mol
Exact Mass451.24
IUPAC Name3,5-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
SMILESCc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccsc2)CC3)c1
InChIInChI=1S/C25H33N5OS/c1-17(2)11-22(26-25(31)21-13-18(3)12-19(4)14-21)24-28-27-23-5-7-29(8-9-30(23)24)15-20-6-10-32-16-20/h6,10,12-14,16-17,22H,5,7-9,11,15H2,1-4H3,(H,26,31)/t22-/m0/s1
InChIKeyPEPWKEQWILDPTJ-QFIPXVFZSA-N
XLogP4.53
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.64
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
3,5-dimethyl-N-[(1S)-3-methyl-1-[7-[(E)-2-methyl-3-phenylprop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]benzamide
CID 42435549
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
5-(methoxymethyl)-N-[3-methyl-1-[7-[(3-methylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
CID 45217444
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
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-[(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-[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-[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-[(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
5-(methoxymethyl)-N-[(1S)-3-methyl-1-[7-[(4-propan-2-ylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]furan-2-carboxamide
CID 42481549
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)cc(C(=O)N[C@@H](CC(C)C)c2nnc3n2CCN(Cc2ccsc2)CC3)c1.
What is the InChIKey of 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?
The InChIKey is PEPWKEQWILDPTJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N5OS/c1-17(2)11-22(26-25(31)21-13-18(3)12-19(4)14-21)24-28-27-23-5-7-29(8-9-30(23)24)15-20-6-10-32-16-20/h6,10,12-14,16-17,22H,5,7-9,11,15H2,1-4H3,(H,26,31)/t22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 451.64 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 42275168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).