2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide

C18H17N5O2S2 — CID 66767949

IUPAC2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C18H17N5O2S2/c1-11-16(17(19)23-22-11)18-21-14-8-7-13(9-15(14)26-18)27(24,25)20-10-12-5-3-2-4-6-12/h2-9,20H,10H2,1H3,(H3,19,22,23)
InChIKeyZWAUWWBFABDNNP-UHFFFAOYSA-N
MW399.50 g/mol
LogP3.06
Rot. Bonds5

About 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide

2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide (PubChem CID 66767949) has the molecular formula C18H17N5O2S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

Compound Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide
PubChem CID66767949
Molecular FormulaC18H17N5O2S2
Molecular Weight399.50 g/mol
Exact Mass399.08
IUPAC Name2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide
SMILESCc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccccc3)cc2s1
InChIInChI=1S/C18H17N5O2S2/c1-11-16(17(19)23-22-11)18-21-14-8-7-13(9-15(14)26-18)27(24,25)20-10-12-5-3-2-4-6-12/h2-9,20H,10H2,1H3,(H3,19,22,23)
InChIKeyZWAUWWBFABDNNP-UHFFFAOYSA-N
XLogP3.06
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-5-ethyl-1H-pyrazol-3-ylamine
CID 28285639
US8754233, 4-Benzothiazol-2-yl-5-phenyl-1H-pyrazol-3-ylamine
CID 28285645
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 phenethylamide
CID 66767947
2-(5-Amino-3-methyl-1H-pyrazol-4-yl)-benzothiazole-6-sulfonic acid (2-dimethylamino-ethyl)-amide
CID 66767954

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide?
The IUPAC name of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide (CID 66767949) is 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide.
What is the SMILES notation for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide?
The canonical SMILES for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide is Cc1[nH]nc(N)c1-c1nc2ccc(S(=O)(=O)NCc3ccccc3)cc2s1.
What is the InChIKey of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide?
The InChIKey is ZWAUWWBFABDNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O2S2/c1-11-16(17(19)23-22-11)18-21-14-8-7-13(9-15(14)26-18)27(24,25)20-10-12-5-3-2-4-6-12/h2-9,20H,10H2,1H3,(H3,19,22,23).
What are the key properties of 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide?
2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide has a molecular weight of 399.50 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-5-methyl-1H-pyrazol-4-yl)-N-benzyl-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 66767949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).