[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

C15H21N5O2S — CID 91762139

IUPAC[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCN(C)Cc1nc(C(=O)N2CCCn3nc(CO)cc3C2)cs1
InChIInChI=1S/C15H21N5O2S/c1-18(2)8-14-16-13(10-23-14)15(22)19-4-3-5-20-12(7-19)6-11(9-21)17-20/h6,10,21H,3-5,7-9H2,1-2H3
InChIKeyHMMWHAIYGZLWMH-UHFFFAOYSA-N
MW335.43 g/mol
LogP0.94
Rot. Bonds4

About [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone

[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (PubChem CID 91762139) has the molecular formula C15H21N5O2S and a molecular weight of 335.43 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
PubChem CID91762139
Molecular FormulaC15H21N5O2S
Molecular Weight335.43 g/mol
Exact Mass335.14
IUPAC Name[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
SMILESCN(C)Cc1nc(C(=O)N2CCCn3nc(CO)cc3C2)cs1
InChIInChI=1S/C15H21N5O2S/c1-18(2)8-14-16-13(10-23-14)15(22)19-4-3-5-20-12(7-19)6-11(9-21)17-20/h6,10,21H,3-5,7-9H2,1-2H3
InChIKeyHMMWHAIYGZLWMH-UHFFFAOYSA-N
XLogP0.94
TPSA74.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The IUPAC name of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone (CID 91762139) is [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone.
What is the SMILES notation for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The canonical SMILES for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is CN(C)Cc1nc(C(=O)N2CCCn3nc(CO)cc3C2)cs1.
What is the InChIKey of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
The InChIKey is HMMWHAIYGZLWMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S/c1-18(2)8-14-16-13(10-23-14)15(22)19-4-3-5-20-12(7-19)6-11(9-21)17-20/h6,10,21H,3-5,7-9H2,1-2H3.
What are the key properties of [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone?
[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone has a molecular weight of 335.43 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-[2-(hydroxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone is sourced from PubChem (CID 91762139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).