4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide

C25H31N9O2S2 — CID 20828235

IUPAC4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCC(CNc1nc(Nc2ccc3ncsc3c2)nc(N2CCN(S(=O)(=O)N(C)C)CC2)n1)c1ccccc1
InChIInChI=1S/C25H31N9O2S2/c1-18(19-7-5-4-6-8-19)16-26-23-29-24(28-20-9-10-21-22(15-20)37-17-27-21)31-25(30-23)33-11-13-34(14-12-33)38(35,36)32(2)3/h4-10,15,17-18H,11-14,16H2,1-3H3,(H2,26,28,29,30,31)
InChIKeyJINKTERVLHTSEB-UHFFFAOYSA-N
MW553.72 g/mol
LogP3.37
Rot. Bonds9

About 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide

4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide (PubChem CID 20828235) has the molecular formula C25H31N9O2S2 and a molecular weight of 553.72 g/mol. Its IUPAC name is 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide
PubChem CID20828235
Molecular FormulaC25H31N9O2S2
Molecular Weight553.72 g/mol
Exact Mass553.20
IUPAC Name4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide
SMILESCC(CNc1nc(Nc2ccc3ncsc3c2)nc(N2CCN(S(=O)(=O)N(C)C)CC2)n1)c1ccccc1
InChIInChI=1S/C25H31N9O2S2/c1-18(19-7-5-4-6-8-19)16-26-23-29-24(28-20-9-10-21-22(15-20)37-17-27-21)31-25(30-23)33-11-13-34(14-12-33)38(35,36)32(2)3/h4-10,15,17-18H,11-14,16H2,1-3H3,(H2,26,28,29,30,31)
InChIKeyJINKTERVLHTSEB-UHFFFAOYSA-N
XLogP3.37
TPSA119.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.72
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The IUPAC name of 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide (CID 20828235) is 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide.
What is the SMILES notation for 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The canonical SMILES for 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide is CC(CNc1nc(Nc2ccc3ncsc3c2)nc(N2CCN(S(=O)(=O)N(C)C)CC2)n1)c1ccccc1.
What is the InChIKey of 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide?
The InChIKey is JINKTERVLHTSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9O2S2/c1-18(19-7-5-4-6-8-19)16-26-23-29-24(28-20-9-10-21-22(15-20)37-17-27-21)31-25(30-23)33-11-13-34(14-12-33)38(35,36)32(2)3/h4-10,15,17-18H,11-14,16H2,1-3H3,(H2,26,28,29,30,31).
What are the key properties of 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide?
4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide has a molecular weight of 553.72 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3-benzothiazol-6-ylamino)-6-(2-phenylpropylamino)-1,3,5-triazin-2-yl]-N,N-dimethylpiperazine-1-sulfonamide is sourced from PubChem (CID 20828235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).