2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide

C15H20N6O2S2 — CID 66767954

IUPAC2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCN(C)C)cc2s1
InChIInChI=1S/C15H20N6O2S2/c1-9-13(14(16)20-19-9)15-18-11-5-4-10(8-12(11)24-15)25(22,23)17-6-7-21(2)3/h4-5,8,17H,6-7H2,1-3H3,(H3,16,19,20)
InChIKeyRTBJYXWQQOGKED-UHFFFAOYSA-N
MW380.50 g/mol
LogP1.42
Rot. Bonds6

About 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide

2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide (PubChem CID 66767954) has the molecular formula C15H20N6O2S2 and a molecular weight of 380.50 g/mol. Its IUPAC name is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide
PubChem CID66767954
Molecular FormulaC15H20N6O2S2
Molecular Weight380.50 g/mol
Exact Mass380.11
IUPAC Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCN(C)C)cc2s1
InChIInChI=1S/C15H20N6O2S2/c1-9-13(14(16)20-19-9)15-18-11-5-4-10(8-12(11)24-15)25(22,23)17-6-7-21(2)3/h4-5,8,17H,6-7H2,1-3H3,(H3,16,19,20)
InChIKeyRTBJYXWQQOGKED-UHFFFAOYSA-N
XLogP1.42
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

US8754233, 2-(3-Amino-1H-pyrazol-4-yl)-5-fluoro-benzothiazole-6-sulfonic acid amide
CID 66768275
4-Benzothiazol-2-YL-5-(3-methylamino-propyl)-2H-pyrazol-3-ylamine
CID 66768141
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-5-fluoro-benzothiazole-6-sulfonic acid amide
CID 9949286
US8754233, 4-Benzothiazol-2-yl-1H-pyrazole-3,5-diamine
CID 15651033
US8754233, 4-Benzothiazol-2-yl-5-ethyl-1H-pyrazol-3-ylamine
CID 28285639
US8754233, 4-Benzothiazol-2-yl-5-cyclopropyl-2H-pyrazol-3-ylamine
CID 28285652
US8754233, 4-Benzothiazol-2-yl-5-methyl-1H-pyrazol-3-ylamine
CID 28286160
3-(3-aminopropyl)-4-(1,3-benzothiazol-2-yl)-1H-pyrazol-5-amine
CID 39869478
5-Methyl-4-(6-pyrrolidin-1-ylmethyl-benzothiazol-2-YL)-2H-pyrazol-3-ylamine
CID 66766599
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-benzothiazole-6-sulfonic acid (2-methoxyethyl)-amide
CID 66767944
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-benzothiazole-6-sulfonic acid [2-(3H-imidazol-4-yl)-ethyl]-amide
CID 66767945
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)benzothiazole-6-sulfonic acid phenethylamide
CID 66767947

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide (CID 66767954) is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide is Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCCN(C)C)cc2s1.
What is the InChIKey of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide?
The InChIKey is RTBJYXWQQOGKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O2S2/c1-9-13(14(16)20-19-9)15-18-11-5-4-10(8-12(11)24-15)25(22,23)17-6-7-21(2)3/h4-5,8,17H,6-7H2,1-3H3,(H3,16,19,20).
What are the key properties of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide?
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide has a molecular weight of 380.50 g/mol, XLogP of 1.42, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 66767954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).