4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine

C21H22N4S2 — CID 141103587

IUPAC4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine
SMILESCC1CCC(c2cccc3sc(N)nc23)(c2cccc3sc(N)nc23)CC1
InChIInChI=1S/C21H22N4S2/c1-12-8-10-21(11-9-12,13-4-2-6-15-17(13)24-19(22)26-15)14-5-3-7-16-18(14)25-20(23)27-16/h2-7,12H,8-11H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyOPLUUPXNLYWWAZ-UHFFFAOYSA-N
MW394.57 g/mol
LogP5.57
Rot. Bonds2

About 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine

4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine (PubChem CID 141103587) has the molecular formula C21H22N4S2 and a molecular weight of 394.57 g/mol. Its IUPAC name is 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine
PubChem CID141103587
Molecular FormulaC21H22N4S2
Molecular Weight394.57 g/mol
Exact Mass394.13
IUPAC Name4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine
SMILESCC1CCC(c2cccc3sc(N)nc23)(c2cccc3sc(N)nc23)CC1
InChIInChI=1S/C21H22N4S2/c1-12-8-10-21(11-9-12,13-4-2-6-15-17(13)24-19(22)26-15)14-5-3-7-16-18(14)25-20(23)27-16/h2-7,12H,8-11H2,1H3,(H2,22,24)(H2,23,25)
InChIKeyOPLUUPXNLYWWAZ-UHFFFAOYSA-N
XLogP5.57
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine (CID 141103587) is 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine is CC1CCC(c2cccc3sc(N)nc23)(c2cccc3sc(N)nc23)CC1.
What is the InChIKey of 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine?
The InChIKey is OPLUUPXNLYWWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4S2/c1-12-8-10-21(11-9-12,13-4-2-6-15-17(13)24-19(22)26-15)14-5-3-7-16-18(14)25-20(23)27-16/h2-7,12H,8-11H2,1H3,(H2,22,24)(H2,23,25).
What are the key properties of 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine?
4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine has a molecular weight of 394.57 g/mol, XLogP of 5.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-amino-1,3-benzothiazol-4-yl)-4-methylcyclohexyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 141103587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).