2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

C25H38N6O2 — CID 42405582

IUPAC2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(C)C[C@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)CCCc1ccccc1)CC2
InChIInChI=1S/C25H38N6O2/c1-19(2)17-21(26-23(32)18-29(3)4)25-28-27-22-13-14-30(15-16-31(22)25)24(33)12-8-11-20-9-6-5-7-10-20/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H,26,32)/t21-/m0/s1
InChIKeyMQDJHQFBPSEPIK-NRFANRHFSA-N
MW454.62 g/mol
LogP2.45
Rot. Bonds10

About 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide

2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (PubChem CID 42405582) has the molecular formula C25H38N6O2 and a molecular weight of 454.62 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
PubChem CID42405582
Molecular FormulaC25H38N6O2
Molecular Weight454.62 g/mol
Exact Mass454.31
IUPAC Name2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
SMILESCC(C)C[C@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)CCCc1ccccc1)CC2
InChIInChI=1S/C25H38N6O2/c1-19(2)17-21(26-23(32)18-29(3)4)25-28-27-22-13-14-30(15-16-31(22)25)24(33)12-8-11-20-9-6-5-7-10-20/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H,26,32)/t21-/m0/s1
InChIKeyMQDJHQFBPSEPIK-NRFANRHFSA-N
XLogP2.45
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.62
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide with MolForge

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Related Compounds

2-(dimethylamino)-N-[(1R)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 26279227
2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(3-methylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide
CID 26279229
N-[(1S)-1-[7-(2,5-dimethoxybenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-(dimethylamino)acetamide
CID 26354738
3-methoxy-N-[(1S)-1-[7-(3-phenylpropyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 42332478
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
N-[1-[7-[(2-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]-2-methoxyacetamide
CID 45178975
N-[(1S)-1-[7-[(E)-3-[4-(dimethylamino)phenyl]prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 42485090
3-phenyl-N-[1-[7-[(4-phenylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]propanamide
CID 45178339
N-[(1S)-1-[7-[(4-ethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 29086338
1-[4-(2-methylpropylsulfonyl)piperidin-1-yl]-4-phenylbutan-1-one
CID 90590148
N-[(1R)-1-[7-(2-ethylbutyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-3-methylbutyl]furan-2-carboxamide
CID 42440465
N-[1-[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 126464807

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The IUPAC name of 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide (CID 42405582) is 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide.
What is the SMILES notation for 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The canonical SMILES for 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is CC(C)C[C@H](NC(=O)CN(C)C)c1nnc2n1CCN(C(=O)CCCc1ccccc1)CC2.
What is the InChIKey of 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
The InChIKey is MQDJHQFBPSEPIK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H38N6O2/c1-19(2)17-21(26-23(32)18-29(3)4)25-28-27-22-13-14-30(15-16-31(22)25)24(33)12-8-11-20-9-6-5-7-10-20/h5-7,9-10,19,21H,8,11-18H2,1-4H3,(H,26,32)/t21-/m0/s1.
What are the key properties of 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide?
2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide has a molecular weight of 454.62 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[(1S)-3-methyl-1-[7-(4-phenylbutanoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]butyl]acetamide is sourced from PubChem (CID 42405582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).