N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine

C18H22N6O2S2 — CID 108777308

IUPACN-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
SMILESCc1cc(C)nc(Nc2nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3s2)n1
InChIInChI=1S/C18H22N6O2S2/c1-12-10-13(2)20-17(19-12)22-18-21-15-5-4-14(11-16(15)27-18)28(25,26)24-8-6-23(3)7-9-24/h4-5,10-11H,6-9H2,1-3H3,(H,19,20,21,22)
InChIKeyISOPYXKSRWAYTK-UHFFFAOYSA-N
MW418.55 g/mol
LogP2.38
Rot. Bonds4

About N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine

N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine (PubChem CID 108777308) has the molecular formula C18H22N6O2S2 and a molecular weight of 418.55 g/mol. Its IUPAC name is N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
PubChem CID108777308
Molecular FormulaC18H22N6O2S2
Molecular Weight418.55 g/mol
Exact Mass418.12
IUPAC NameN-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
SMILESCc1cc(C)nc(Nc2nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3s2)n1
InChIInChI=1S/C18H22N6O2S2/c1-12-10-13(2)20-17(19-12)22-18-21-15-5-4-14(11-16(15)27-18)28(25,26)24-8-6-23(3)7-9-24/h4-5,10-11H,6-9H2,1-3H3,(H,19,20,21,22)
InChIKeyISOPYXKSRWAYTK-UHFFFAOYSA-N
XLogP2.38
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
CID 108777328
N-(6-chloro-5-nitropyrimidin-4-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
CID 108777327
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108806558
3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide
CID 108742800
N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108742709
4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108742763
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199
cis-(1R,2S)-2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 52500457
2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)propanamide
CID 4295098
N-(4,6-dimethylpyrimidin-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108778357
6-methyl-2-[4-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperazin-1-yl]-N-(4-methylphenyl)pyrimidin-4-amine
CID 22585381
3,4-dimethyl-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 4245592

Frequently Asked Questions

What is the IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
The IUPAC name of N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine (CID 108777308) is N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
The canonical SMILES for N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine is Cc1cc(C)nc(Nc2nc3ccc(S(=O)(=O)N4CCN(C)CC4)cc3s2)n1.
What is the InChIKey of N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
The InChIKey is ISOPYXKSRWAYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O2S2/c1-12-10-13(2)20-17(19-12)22-18-21-15-5-4-14(11-16(15)27-18)28(25,26)24-8-6-23(3)7-9-24/h4-5,10-11H,6-9H2,1-3H3,(H,19,20,21,22).
What are the key properties of N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine?
N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine has a molecular weight of 418.55 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine is sourced from PubChem (CID 108777308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).