N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine

C25H27N3O2S — CID 24740637

IUPACN-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)c(OC)c2ccccc12
InChIInChI=1S/C25H27N3O2S/c1-29-22-15-17(24(30-2)20-8-4-3-7-19(20)22)16-28-13-11-18(12-14-28)26-25-27-21-9-5-6-10-23(21)31-25/h3-10,15,18H,11-14,16H2,1-2H3,(H,26,27)
InChIKeySHNBMBLWIDSPMR-UHFFFAOYSA-N
MW433.58 g/mol
LogP5.54
Rot. Bonds6

About N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine

N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (PubChem CID 24740637) has the molecular formula C25H27N3O2S and a molecular weight of 433.58 g/mol. Its IUPAC name is N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
PubChem CID24740637
Molecular FormulaC25H27N3O2S
Molecular Weight433.58 g/mol
Exact Mass433.18
IUPAC NameN-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine
SMILESCOc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)c(OC)c2ccccc12
InChIInChI=1S/C25H27N3O2S/c1-29-22-15-17(24(30-2)20-8-4-3-7-19(20)22)16-28-13-11-18(12-14-28)26-25-27-21-9-5-6-10-23(21)31-25/h3-10,15,18H,11-14,16H2,1-2H3,(H,26,27)
InChIKeySHNBMBLWIDSPMR-UHFFFAOYSA-N
XLogP5.54
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.58
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-(3-(1-Piperidinylmethyl)phenoxy)propyl)-2-benzothiazolamine
CID 91769
1-[6-(2-Methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[2-(4-methylpiperazin-1-yl)ethyl]urea
CID 71655730
6-(((1,3-Benzothiazol-2-yl)amino)methyl)-5,8-dimethoxy-1,4-dihydro-1,4-naphthalenedione
CID 72543967
6-{2-[((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-amino]-ethyl}-benzothiazol-2-ylamine
CID 10643571
1-((Benzo[d]thiazol-2-ylamino)(4-methoxyphenyl)methyl)naphthalen-2-ol
CID 23649593
N''-(3-Methoxybenzyl)-aminothiazolo[5,4-b]-N-cyclopropylmethyl-morphinan
CID 51356296
N-(1-(3,4-dimethoxybenzyl)piperidin-4-yl)benzo[d]thiazol-2-amine
CID 24740639
6-(1,3-benzothiazol-6-yl)-N-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)-2-methylpyrimidin-4-amine
CID 70978023
N-[2-[4-[(7-fluoro-2,3-dihydro-1H-inden-4-yl)oxy]piperidin-1-yl]ethyl]-1,3-benzothiazol-2-amine
CID 44213867
N-[[2-methyl-3-(2-methylpropoxy)phenyl]methyl]-1,3-benzothiazol-2-amine
CID 11067378
N-[3-[3-(piperidin-2-ylmethyl)phenoxy]propyl]-1,3-benzothiazol-2-amine
CID 44309991
1-(6-methoxy-1,3-benzothiazol-2-yl)-3-[(1R)-1-naphthalen-1-ylethyl]thiourea
CID 44363326

Frequently Asked Questions

What is the IUPAC name of N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine (CID 24740637) is N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is COc1cc(CN2CCC(Nc3nc4ccccc4s3)CC2)c(OC)c2ccccc12.
What is the InChIKey of N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
The InChIKey is SHNBMBLWIDSPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O2S/c1-29-22-15-17(24(30-2)20-8-4-3-7-19(20)22)16-28-13-11-18(12-14-28)26-25-27-21-9-5-6-10-23(21)31-25/h3-10,15,18H,11-14,16H2,1-2H3,(H,26,27).
What are the key properties of N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine?
N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine has a molecular weight of 433.58 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(1,4-dimethoxynaphthalen-2-yl)methyl]piperidin-4-yl]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 24740637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).