N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine

C48H37F2N7S3 — CID 134241813

IUPACN-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
SMILESFc1ccc(Nc2nc(-c3ccc(-c4cccc(CCNc5nc(-c6ccc(-c7cccc(CCNc8nc(-c9cccnc9)cs8)c7)cc6)cs5)c4)cc3)cs2)c(F)c1
InChIInChI=1S/C48H37F2N7S3/c49-40-17-18-42(41(50)26-40)54-48-57-44(29-60-48)36-15-11-34(12-16-36)38-7-1-4-31(24-38)19-22-52-46-55-43(28-58-46)35-13-9-33(10-14-35)37-6-2-5-32(25-37)20-23-53-47-56-45(30-59-47)39-8-3-21-51-27-39/h1-18,21,24-30H,19-20,22-23H2,(H,52,55)(H,53,56)(H,54,57)
InChIKeyFWPKWJFFFKRBQJ-UHFFFAOYSA-N
MW846.07 g/mol
LogP13.12
Rot. Bonds15

About N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine

N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine (PubChem CID 134241813) has the molecular formula C48H37F2N7S3 and a molecular weight of 846.07 g/mol. Its IUPAC name is N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
PubChem CID134241813
Molecular FormulaC48H37F2N7S3
Molecular Weight846.07 g/mol
Exact Mass845.22
IUPAC NameN-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
SMILESFc1ccc(Nc2nc(-c3ccc(-c4cccc(CCNc5nc(-c6ccc(-c7cccc(CCNc8nc(-c9cccnc9)cs8)c7)cc6)cs5)c4)cc3)cs2)c(F)c1
InChIInChI=1S/C48H37F2N7S3/c49-40-17-18-42(41(50)26-40)54-48-57-44(29-60-48)36-15-11-34(12-16-36)38-7-1-4-31(24-38)19-22-52-46-55-43(28-58-46)35-13-9-33(10-14-35)37-6-2-5-32(25-37)20-23-53-47-56-45(30-59-47)39-8-3-21-51-27-39/h1-18,21,24-30H,19-20,22-23H2,(H,52,55)(H,53,56)(H,54,57)
InChIKeyFWPKWJFFFKRBQJ-UHFFFAOYSA-N
XLogP13.12
TPSA87.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.07
LogP ≤ 513.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

N-(2-phenylethyl)-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine
CID 134241887
N-[2-(3-phenoxyphenyl)ethyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791260
N-[(5-fluoro-3-pyridinyl)methyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 166341288
N-(4-butyl-2-methylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791492
N-(2-ethylphenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 746667
N,4-dipyridin-3-yl-1,3-thiazol-2-amine
CID 2215784
N-(2-chlorophenyl)-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 1092464
4-(4-fluorophenyl)-N-[2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-amine
CID 12790440
4-fluoro-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)-1,3-benzothiazol-2-amine
CID 7086340
N-[3-(difluoromethyl)-4-fluorophenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 143328866
N-(2,4-difluorophenyl)-4-(1,3-thiazol-2-yl)-1,3-thiazol-2-amine
CID 163214646
N-[2-methyl-3-(trifluoromethyl)phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
CID 58791198

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine?
The IUPAC name of N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine (CID 134241813) is N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine is Fc1ccc(Nc2nc(-c3ccc(-c4cccc(CCNc5nc(-c6ccc(-c7cccc(CCNc8nc(-c9cccnc9)cs8)c7)cc6)cs5)c4)cc3)cs2)c(F)c1.
What is the InChIKey of N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine?
The InChIKey is FWPKWJFFFKRBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37F2N7S3/c49-40-17-18-42(41(50)26-40)54-48-57-44(29-60-48)36-15-11-34(12-16-36)38-7-1-4-31(24-38)19-22-52-46-55-43(28-58-46)35-13-9-33(10-14-35)37-6-2-5-32(25-37)20-23-53-47-56-45(30-59-47)39-8-3-21-51-27-39/h1-18,21,24-30H,19-20,22-23H2,(H,52,55)(H,53,56)(H,54,57).
What are the key properties of N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine?
N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine has a molecular weight of 846.07 g/mol, XLogP of 13.12, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-[2-(2,4-difluoroanilino)-1,3-thiazol-4-yl]phenyl]phenyl]ethyl]-4-[4-[3-[2-[(4-pyridin-3-yl-1,3-thiazol-2-yl)amino]ethyl]phenyl]phenyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 134241813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).