N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine

C49H45N5S2 — CID 159402573

IUPACN,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine
SMILESCc1ccc2c(Cc3cc(CN(Cc4ccc(Sc5ccccc5)c(Cc5ccnc6nc(C)ccc56)c4)C(C)C)ccc3Sc3ccccc3)ccnc2n1
InChIInChI=1S/C49H45N5S2/c1-33(2)54(31-36-17-21-46(55-42-11-7-5-8-12-42)40(27-36)29-38-23-25-50-48-44(38)19-15-34(3)52-48)32-37-18-22-47(56-43-13-9-6-10-14-43)41(28-37)30-39-24-26-51-49-45(39)20-16-35(4)53-49/h5-28,33H,29-32H2,1-4H3
InChIKeyLNNNEVQYBBPQHS-UHFFFAOYSA-N
MW768.07 g/mol
LogP12.08
Rot. Bonds13

About N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine

N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine (PubChem CID 159402573) has the molecular formula C49H45N5S2 and a molecular weight of 768.07 g/mol. Its IUPAC name is N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine
PubChem CID159402573
Molecular FormulaC49H45N5S2
Molecular Weight768.07 g/mol
Exact Mass767.31
IUPAC NameN,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine
SMILESCc1ccc2c(Cc3cc(CN(Cc4ccc(Sc5ccccc5)c(Cc5ccnc6nc(C)ccc56)c4)C(C)C)ccc3Sc3ccccc3)ccnc2n1
InChIInChI=1S/C49H45N5S2/c1-33(2)54(31-36-17-21-46(55-42-11-7-5-8-12-42)40(27-36)29-38-23-25-50-48-44(38)19-15-34(3)52-48)32-37-18-22-47(56-43-13-9-6-10-14-43)41(28-37)30-39-24-26-51-49-45(39)20-16-35(4)53-49/h5-28,33H,29-32H2,1-4H3
InChIKeyLNNNEVQYBBPQHS-UHFFFAOYSA-N
XLogP12.08
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.07
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-(2-Isopropyl-phenylsulfanyl)-3-trifluoromethyl-phenyl]-6-(4-pyridin-2-yl-piperazin-1-yl)-pyrimidine
CID 44392038
6-(2-Pyridinyl)diquinothiazine
CID 16680180
Bis[3-(4-fluorophenyl)-1,8-naphthyridin-2-yl]-sulfane
CID 134693568
2,4,6-Tris(3'-(pyridin-2yl)biphenyl-3-yl)-1,3,5-triazine
CID 129849643
N-[2-(4-fluorophenyl)sulfanyl-5-[2-[4-(4-fluorophenyl)sulfanyl-3-[(7-methyl-1,8-naphthyridin-4-yl)amino]phenyl]ethynyl]phenyl]-7-methyl-1,8-naphthyridin-4-amine
CID 46842345
2-Benzylsulfanyl-5-[2-(4-fluorophenyl)sulfanyl-5-methylphenyl]pyrimido[4,5-d]pyrimidine
CID 91245943
2-[2-fluoro-5-(trifluoromethyl)phenyl]-4-[5-[1-(1-methylpiperidin-4-yl)-2H-pyridin-5-yl]-3-pyridinyl]-1,8-naphthyridine
CID 123825625
(2E)-5-(4-fluorophenyl)-2-[5-(4-fluorophenyl)-4-methyl-3-(1,8-naphthyridin-2-yl)-1,3-thiazol-2-ylidene]-4-methyl-3-(1,8-naphthyridin-2-yl)-1,3-thiazole
CID 124177742
4-Dibenzothiophen-2-yl-6-(4-fluorophenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130262651
4-[5-[2-(2-Fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]benzenethiol
CID 134188548
2-(2-Fluoro-5-methylphenyl)-4-[5-[4-(1-propan-2-ylpiperidin-4-yl)phenyl]-3-pyridinyl]-1,8-naphthyridine
CID 134188637
N-[5-[2-[3-[(3,7-dimethyl-2,3-dihydro-1H-1,8-naphthyridin-4-ylidene)amino]-4-(4-fluorophenyl)sulfanylphenyl]ethynyl]-2-(4-fluorophenyl)sulfanylphenyl]-7-methyl-1,8-naphthyridin-4-amine
CID 163747798

Frequently Asked Questions

What is the IUPAC name of N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine?
The IUPAC name of N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine (CID 159402573) is N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine?
The canonical SMILES for N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine is Cc1ccc2c(Cc3cc(CN(Cc4ccc(Sc5ccccc5)c(Cc5ccnc6nc(C)ccc56)c4)C(C)C)ccc3Sc3ccccc3)ccnc2n1.
What is the InChIKey of N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine?
The InChIKey is LNNNEVQYBBPQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N5S2/c1-33(2)54(31-36-17-21-46(55-42-11-7-5-8-12-42)40(27-36)29-38-23-25-50-48-44(38)19-15-34(3)52-48)32-37-18-22-47(56-43-13-9-6-10-14-43)41(28-37)30-39-24-26-51-49-45(39)20-16-35(4)53-49/h5-28,33H,29-32H2,1-4H3.
What are the key properties of N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine?
N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine has a molecular weight of 768.07 g/mol, XLogP of 12.08, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis[[3-[(7-methyl-1,8-naphthyridin-4-yl)methyl]-4-phenylsulfanylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 159402573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).