2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

C17H19N5OS — CID 118786185

IUPAC2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCc1cc2n(n1)CCCN(C(=O)Nc1ccc3nc(C)sc3c1)C2
InChIInChI=1S/C17H19N5OS/c1-11-8-14-10-21(6-3-7-22(14)20-11)17(23)19-13-4-5-15-16(9-13)24-12(2)18-15/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,19,23)
InChIKeyNGVJQFKIKARPOD-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.55
Rot. Bonds1

About 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide

2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (PubChem CID 118786185) has the molecular formula C17H19N5OS and a molecular weight of 341.44 g/mol. Its IUPAC name is 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.

Molecular Properties

Compound Name2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
PubChem CID118786185
Molecular FormulaC17H19N5OS
Molecular Weight341.44 g/mol
Exact Mass341.13
IUPAC Name2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide
SMILESCc1cc2n(n1)CCCN(C(=O)Nc1ccc3nc(C)sc3c1)C2
InChIInChI=1S/C17H19N5OS/c1-11-8-14-10-21(6-3-7-22(14)20-11)17(23)19-13-4-5-15-16(9-13)24-12(2)18-15/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,19,23)
InChIKeyNGVJQFKIKARPOD-UHFFFAOYSA-N
XLogP3.55
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 110890733
(3S)-3-hydroxy-N-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidine-1-carboxamide
CID 111431157
(3S)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-1-carboxamide
CID 137036839
trans-(1S,2S)-2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 7742031
1-(cyclopropanecarbonyl)-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 26115537
(3S)-3-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]-N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-1-carboxamide
CID 97286184
1-(2-methyl-1,3-benzothiazol-6-yl)-3-propan-2-ylurea
CID 3566433
2-amino-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopropane-1-carboxamide
CID 114996370
N-(2-methyl-1,3-benzothiazol-6-yl)piperidine-4-carboxamide
CID 43702522
4-[(2-methyl-1,3-benzothiazol-6-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 120674363
3-amino-N-(2-methyl-1,3-benzothiazol-6-yl)cyclopentane-1-carboxamide
CID 66009345
N-(2-methyl-1,3-benzothiazol-6-yl)-2-oxo-2-[(4S)-4-propylazepan-1-yl]acetamide
CID 97210944

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The IUPAC name of 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide (CID 118786185) is 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide.
What is the SMILES notation for 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The canonical SMILES for 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is Cc1cc2n(n1)CCCN(C(=O)Nc1ccc3nc(C)sc3c1)C2.
What is the InChIKey of 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
The InChIKey is NGVJQFKIKARPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5OS/c1-11-8-14-10-21(6-3-7-22(14)20-11)17(23)19-13-4-5-15-16(9-13)24-12(2)18-15/h4-5,8-9H,3,6-7,10H2,1-2H3,(H,19,23).
What are the key properties of 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide?
2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide has a molecular weight of 341.44 g/mol, XLogP of 3.55, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-(2-methyl-1,3-benzothiazol-6-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-5-carboxamide is sourced from PubChem (CID 118786185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).