2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide

C21H25N5O2S — CID 42468636

IUPAC2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
SMILESC[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cccs1)CC2
InChIInChI=1S/C21H25N5O2S/c1-16(22-20(27)15-28-17-6-3-2-4-7-17)21-24-23-19-9-10-25(11-12-26(19)21)14-18-8-5-13-29-18/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,27)/t16-/m0/s1
InChIKeyKZFFMHZOOIZVMS-INIZCTEOSA-N
MW411.53 g/mol
LogP2.65
Rot. Bonds7

About 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide

2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide (PubChem CID 42468636) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
PubChem CID42468636
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
SMILESC[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cccs1)CC2
InChIInChI=1S/C21H25N5O2S/c1-16(22-20(27)15-28-17-6-3-2-4-7-17)21-24-23-19-9-10-25(11-12-26(19)21)14-18-8-5-13-29-18/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,27)/t16-/m0/s1
InChIKeyKZFFMHZOOIZVMS-INIZCTEOSA-N
XLogP2.65
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide with MolForge

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Related Compounds

2-phenoxy-N-[1-[7-[(2-phenyl-1,3-thiazol-5-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 45207909
N-[1-[7-(1-benzothiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 45219714
N-[(1S)-1-[7-[(5-ethylfuran-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 28955309
2-phenoxy-N-[(1R)-1-[7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide
CID 42172282
N-[(1S)-1-[7-[(4-fluorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42501155
3-methoxy-N-[1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]benzamide
CID 45182601
N-[(1R)-1-[7-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-2-phenoxyacetamide
CID 42451725
N-[[7-[(3-methylthiophen-2-yl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-2-phenoxyacetamide
CID 26350838
N-[(1R)-1-[7-[(4-methoxyphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 42452111
N-[(1S)-1-[7-(1-benzothiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 42366773
N-[(1R)-1-[7-[(4-chlorophenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]-3-phenylpropanamide
CID 26353213
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

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
The IUPAC name of 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide (CID 42468636) is 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide.
What is the SMILES notation for 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
The canonical SMILES for 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide is C[C@H](NC(=O)COc1ccccc1)c1nnc2n1CCN(Cc1cccs1)CC2.
What is the InChIKey of 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
The InChIKey is KZFFMHZOOIZVMS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-16(22-20(27)15-28-17-6-3-2-4-7-17)21-24-23-19-9-10-25(11-12-26(19)21)14-18-8-5-13-29-18/h2-8,13,16H,9-12,14-15H2,1H3,(H,22,27)/t16-/m0/s1.
What are the key properties of 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide?
2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide has a molecular weight of 411.53 g/mol, XLogP of 2.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-N-[(1S)-1-[7-(thiophen-2-ylmethyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]ethyl]acetamide is sourced from PubChem (CID 42468636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).