4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

C22H26N4OS2 — CID 58627873

IUPAC4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCCCC1CSC(Nc2ccc(CCNc3nc4c(OC)cccc4s3)cc2)=N1
InChIInChI=1S/C22H26N4OS2/c1-3-5-17-14-28-22(25-17)24-16-10-8-15(9-11-16)12-13-23-21-26-20-18(27-2)6-4-7-19(20)29-21/h4,6-11,17H,3,5,12-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyLDWWSZFENNVVKS-UHFFFAOYSA-N
MW426.61 g/mol
LogP5.64
Rot. Bonds8

About 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine

4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (PubChem CID 58627873) has the molecular formula C22H26N4OS2 and a molecular weight of 426.61 g/mol. Its IUPAC name is 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
PubChem CID58627873
Molecular FormulaC22H26N4OS2
Molecular Weight426.61 g/mol
Exact Mass426.15
IUPAC Name4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine
SMILESCCCC1CSC(Nc2ccc(CCNc3nc4c(OC)cccc4s3)cc2)=N1
InChIInChI=1S/C22H26N4OS2/c1-3-5-17-14-28-22(25-17)24-16-10-8-15(9-11-16)12-13-23-21-26-20-18(27-2)6-4-7-19(20)29-21/h4,6-11,17H,3,5,12-14H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyLDWWSZFENNVVKS-UHFFFAOYSA-N
XLogP5.64
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.61
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The IUPAC name of 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine (CID 58627873) is 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The canonical SMILES for 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is CCCC1CSC(Nc2ccc(CCNc3nc4c(OC)cccc4s3)cc2)=N1.
What is the InChIKey of 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
The InChIKey is LDWWSZFENNVVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4OS2/c1-3-5-17-14-28-22(25-17)24-16-10-8-15(9-11-16)12-13-23-21-26-20-18(27-2)6-4-7-19(20)29-21/h4,6-11,17H,3,5,12-14H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine?
4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine has a molecular weight of 426.61 g/mol, XLogP of 5.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-[2-[4-[(4-propyl-4,5-dihydro-1,3-thiazol-2-yl)amino]phenyl]ethyl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58627873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).