N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

C47H47N9S2 — CID 145382396

IUPACN-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCN(CCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1)CCc1cccnc1.c1ccc(CNCCc2ccc(Nc3ncc(-c4cccnc4)s3)cc2)cc1
InChIInChI=1S/C24H25N5S.C23H22N4S/c1-29(15-11-20-4-2-12-25-16-20)14-10-19-6-8-22(9-7-19)27-24-28-23(18-30-24)21-5-3-13-26-17-21;1-2-5-19(6-3-1)15-25-14-12-18-8-10-21(11-9-18)27-23-26-17-22(28-23)20-7-4-13-24-16-20/h2-9,12-13,16-18H,10-11,14-15H2,1H3,(H,27,28);1-11,13,16-17,25H,12,14-15H2,(H,26,27)
InChIKeyUARPBIJYBNIDJU-UHFFFAOYSA-N
MW802.09 g/mol
LogP10.34
Rot. Bonds17

About N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 145382396) has the molecular formula C47H47N9S2 and a molecular weight of 802.09 g/mol. Its IUPAC name is N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID145382396
Molecular FormulaC47H47N9S2
Molecular Weight802.09 g/mol
Exact Mass801.34
IUPAC NameN-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCN(CCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1)CCc1cccnc1.c1ccc(CNCCc2ccc(Nc3ncc(-c4cccnc4)s3)cc2)cc1
InChIInChI=1S/C24H25N5S.C23H22N4S/c1-29(15-11-20-4-2-12-25-16-20)14-10-19-6-8-22(9-7-19)27-24-28-23(18-30-24)21-5-3-13-26-17-21;1-2-5-19(6-3-1)15-25-14-12-18-8-10-21(11-9-18)27-23-26-17-22(28-23)20-7-4-13-24-16-20/h2-9,12-13,16-18H,10-11,14-15H2,1H3,(H,27,28);1-11,13,16-17,25H,12,14-15H2,(H,26,27)
InChIKeyUARPBIJYBNIDJU-UHFFFAOYSA-N
XLogP10.34
TPSA103.78 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500802.09
LogP ≤ 510.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine with MolForge

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Related Compounds

4-[4-(4-fluorophenyl)-2-(1-methylpiperidin-4-yl)-1,3-thiazol-5-yl]-N-(4-piperidin-4-ylphenyl)pyrimidin-2-amine
CID 145989991
N-[5-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]-6-piperazin-1-yl pyridin-2-amine
CID 15979138
N-[5-(6-methylpyridin-3-yl)-1,3-thiazol-2-yl]-4-piperazin-1-ylpyridin-2-amine
CID 16091079
N-(4-methyl-2-pyridinyl)-4-(5-pyridin-2-ylthiophen-2-yl)-1,3-thiazol-2-amine
CID 46182714
2-N-(3-aminopropyl)-6-N-[5-(6-methyl-3-pyridinyl)-1,3-thiazol-2-yl]pyridine-2,6-diamine
CID 57867482
N-(4-piperazin-1-yl-2-pyridinyl)-5-(5-pyridin-3-yl-3-pyridinyl)-1,3-thiazol-2-amine
CID 57867516
N-(6-methyl-2-pyridinyl)-4-(4-pyridin-3-ylphenyl)-1,3-thiazol-2-amine
CID 71615268
N-(4-{2-[benzyl(methyl)amino]ethyl}phenyl)-5-(pyridin-3-yl)-1,3-thiazol-2-amine
CID 72201050
4-[4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 89423074
4-[4-[2-(dimethylamino)-4-pyridinyl]phenyl]-N-(6-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 89423193
N,N-dimethyl-5-(4-{2-[(6-methylpyridin-2-yl)amino]-1,3-thiazol-4-yl}phenyl)pyridin-2-amine
CID 89423213
N-(6-methyl-2-pyridinyl)-4-(4-pyridin-4-ylphenyl)-1,3-thiazol-2-amine
CID 89427046

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 145382396) is N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is CN(CCc1ccc(Nc2nc(-c3cccnc3)cs2)cc1)CCc1cccnc1.c1ccc(CNCCc2ccc(Nc3ncc(-c4cccnc4)s3)cc2)cc1.
What is the InChIKey of N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is UARPBIJYBNIDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5S.C23H22N4S/c1-29(15-11-20-4-2-12-25-16-20)14-10-19-6-8-22(9-7-19)27-24-28-23(18-30-24)21-5-3-13-26-17-21;1-2-5-19(6-3-1)15-25-14-12-18-8-10-21(11-9-18)27-23-26-17-22(28-23)20-7-4-13-24-16-20/h2-9,12-13,16-18H,10-11,14-15H2,1H3,(H,27,28);1-11,13,16-17,25H,12,14-15H2,(H,26,27).
What are the key properties of N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 802.09 g/mol, XLogP of 10.34, 17 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(benzylamino)ethyl]phenyl]-5-pyridin-3-yl-1,3-thiazol-2-amine;N-[4-[2-[methyl(2-pyridin-3-ylethyl)amino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 145382396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).