2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide

C16H22N4O3S — CID 99973944

IUPAC2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1CCCn2nc([C@@H](O)CO)cc2C1)NCc1cccs1
InChIInChI=1S/C16H22N4O3S/c21-11-15(22)14-7-12-9-19(4-2-5-20(12)18-14)10-16(23)17-8-13-3-1-6-24-13/h1,3,6-7,15,21-22H,2,4-5,8-11H2,(H,17,23)/t15-/m0/s1
InChIKeyJDHWFPULZGEVDE-HNNXBMFYSA-N
MW350.44 g/mol
LogP0.49
Rot. Bonds6

About 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide

2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 99973944) has the molecular formula C16H22N4O3S and a molecular weight of 350.44 g/mol. Its IUPAC name is 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID99973944
Molecular FormulaC16H22N4O3S
Molecular Weight350.44 g/mol
Exact Mass350.14
IUPAC Name2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CN1CCCn2nc([C@@H](O)CO)cc2C1)NCc1cccs1
InChIInChI=1S/C16H22N4O3S/c21-11-15(22)14-7-12-9-19(4-2-5-20(12)18-14)10-16(23)17-8-13-3-1-6-24-13/h1,3,6-7,15,21-22H,2,4-5,8-11H2,(H,17,23)/t15-/m0/s1
InChIKeyJDHWFPULZGEVDE-HNNXBMFYSA-N
XLogP0.49
TPSA90.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 50.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-[2-(dimethylamino)-1-hydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 91767830
1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90653195
2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 62357149
2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetic acid
CID 43521795
1-[5-[[4-(furan-2-yl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90648291
1-[5-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90648602
2-[7-(hydroxymethyl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 91837409
2-(azocan-1-yl)-N-[[5-(2-methylpropyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methyl]acetamide
CID 70759919
2-[4-(fluoromethyl)piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 171701259
[4-[2-[(1S)-1,2-dihydroxyethyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]piperidin-1-yl]-thiophen-2-ylmethanone
CID 99996205
1-[5-[2-(1,3-thiazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 91795721
(1R)-1-[5-[(E)-3-(furan-2-yl)-2-methylprop-2-enyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 99973144

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide (CID 99973944) is 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CN1CCCn2nc([C@@H](O)CO)cc2C1)NCc1cccs1.
What is the InChIKey of 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is JDHWFPULZGEVDE-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O3S/c21-11-15(22)14-7-12-9-19(4-2-5-20(12)18-14)10-16(23)17-8-13-3-1-6-24-13/h1,3,6-7,15,21-22H,2,4-5,8-11H2,(H,17,23)/t15-/m0/s1.
What are the key properties of 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide?
2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 350.44 g/mol, XLogP of 0.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 99973944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).