N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine

C18H20N2OS — CID 82548811

IUPACN-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine
SMILESCCCOc1cc(C)c2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C18H20N2OS/c1-3-9-21-15-10-13(2)17-16(11-15)22-18(20-17)19-12-14-7-5-4-6-8-14/h4-8,10-11H,3,9,12H2,1-2H3,(H,19,20)
InChIKeyURFVZNSPFRSMFR-UHFFFAOYSA-N
MW312.44 g/mol
LogP5.01
Rot. Bonds6

About N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine

N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine (PubChem CID 82548811) has the molecular formula C18H20N2OS and a molecular weight of 312.44 g/mol. Its IUPAC name is N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine
PubChem CID82548811
Molecular FormulaC18H20N2OS
Molecular Weight312.44 g/mol
Exact Mass312.13
IUPAC NameN-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine
SMILESCCCOc1cc(C)c2nc(NCc3ccccc3)sc2c1
InChIInChI=1S/C18H20N2OS/c1-3-9-21-15-10-13(2)17-16(11-15)22-18(20-17)19-12-14-7-5-4-6-8-14/h4-8,10-11H,3,9,12H2,1-2H3,(H,19,20)
InChIKeyURFVZNSPFRSMFR-UHFFFAOYSA-N
XLogP5.01
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-4,6-dimethyl-1,3-benzothiazol-2-amine
CID 2376092
N-benzyl-4,6-diethoxy-1,3-benzothiazol-2-amine
CID 82549644
6-ethoxy-N-ethyl-4-methyl-1,3-benzothiazol-2-amine
CID 82548822
N-benzyl-5-methoxy-1,3-benzothiazol-2-amine
CID 7208982
N-benzyl-6-methoxy-4,7-dimethyl-1,3-benzothiazol-2-amine
CID 82549040
propyl 2-(benzylamino)-1,3-benzothiazole-6-carboxylate
CID 82549746
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-ethyl-6-propoxy-1,3-benzothiazol-2-amine
CID 82105820
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-2-(4-phenylmethoxyphenoxy)acetamide
CID 7926935
4-ethyl-6-methoxy-N-(2-phenylethyl)-1,3-benzothiazol-2-amine
CID 82548617
N-benzyl-6-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 102448175
N-benzyl-6-chloro-4-methoxy-7-methyl-1,3-benzothiazol-2-amine
CID 82549208

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine?
The IUPAC name of N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine (CID 82548811) is N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine?
The canonical SMILES for N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine is CCCOc1cc(C)c2nc(NCc3ccccc3)sc2c1.
What is the InChIKey of N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine?
The InChIKey is URFVZNSPFRSMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2OS/c1-3-9-21-15-10-13(2)17-16(11-15)22-18(20-17)19-12-14-7-5-4-6-8-14/h4-8,10-11H,3,9,12H2,1-2H3,(H,19,20).
What are the key properties of N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine?
N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine has a molecular weight of 312.44 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methyl-6-propoxy-1,3-benzothiazol-2-amine is sourced from PubChem (CID 82548811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).