(3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide

C24H32ClN5O3 — CID 26353040

IUPAC(3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)CCc1ccccc1Cl)CC2
InChIInChI=1S/C24H32ClN5O3/c1-16(2)22(26-24(32)18-10-14-33-15-18)23-28-27-20-9-11-29(12-13-30(20)23)21(31)8-7-17-5-3-4-6-19(17)25/h3-6,16,18,22H,7-15H2,1-2H3,(H,26,32)/t18-,22+/m0/s1
InChIKeyZNPZYQSGJMGJTI-PGRDOPGGSA-N
MW474.01 g/mol
LogP2.80
Rot. Bonds7

About (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide

(3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (PubChem CID 26353040) has the molecular formula C24H32ClN5O3 and a molecular weight of 474.01 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
PubChem CID26353040
Molecular FormulaC24H32ClN5O3
Molecular Weight474.01 g/mol
Exact Mass473.22
IUPAC Name(3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
SMILESCC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)CCc1ccccc1Cl)CC2
InChIInChI=1S/C24H32ClN5O3/c1-16(2)22(26-24(32)18-10-14-33-15-18)23-28-27-20-9-11-29(12-13-30(20)23)21(31)8-7-17-5-3-4-6-19(17)25/h3-6,16,18,22H,7-15H2,1-2H3,(H,26,32)/t18-,22+/m0/s1
InChIKeyZNPZYQSGJMGJTI-PGRDOPGGSA-N
XLogP2.80
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.01
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[(1S)-1-[7-(2-cyclopentylacetyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42342716
(3S)-N-[(1R)-2-methyl-1-[7-[2-(2-methyl-1H-indol-3-yl)acetyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
CID 26338842
(3S)-N-[(1S)-1-[7-[(Z)-2-fluoro-3-phenylprop-2-enoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 25296177
(3R)-N-[(1S)-2-methyl-1-[7-(3-methylbenzoyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]oxolane-3-carboxamide
CID 42362956
(3R)-N-[(1R)-1-[7-(1-benzofuran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 42376529
N-[1-[7-(1-benzofuran-2-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45221571
N-[2-methyl-1-[7-(oxolane-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]propyl]pyridine-2-carboxamide
CID 45166451
N-[1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45241236
(3R)-N-[(1R)-1-[7-(2-methoxypyridine-3-carbonyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 26341316
N-[1-[7-(cyclohexylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45174828
N-[1-[7-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45167772
N-[1-[7-[(3,5-dimethoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide
CID 45177117

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?
The IUPAC name of (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide (CID 26353040) is (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide.
What is the SMILES notation for (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?
The canonical SMILES for (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide is CC(C)[C@@H](NC(=O)[C@H]1CCOC1)c1nnc2n1CCN(C(=O)CCc1ccccc1Cl)CC2.
What is the InChIKey of (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?
The InChIKey is ZNPZYQSGJMGJTI-PGRDOPGGSA-N. The full InChI is InChI=1S/C24H32ClN5O3/c1-16(2)22(26-24(32)18-10-14-33-15-18)23-28-27-20-9-11-29(12-13-30(20)23)21(31)8-7-17-5-3-4-6-19(17)25/h3-6,16,18,22H,7-15H2,1-2H3,(H,26,32)/t18-,22+/m0/s1.
What are the key properties of (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide?
(3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide has a molecular weight of 474.01 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-[7-[3-(2-chlorophenyl)propanoyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-2-methylpropyl]oxolane-3-carboxamide is sourced from PubChem (CID 26353040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).