N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

C32H33N5S — CID 131999571

IUPACN-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCc1ccc(-c2ccncc2CCN(C)CCc2ccc(Nc3nc(-c4cccnc4)cs3)cc2)cc1
InChIInChI=1S/C32H33N5S/c1-3-24-6-10-26(11-7-24)30-14-18-34-21-27(30)16-20-37(2)19-15-25-8-12-29(13-9-25)35-32-36-31(23-38-32)28-5-4-17-33-22-28/h4-14,17-18,21-23H,3,15-16,19-20H2,1-2H3,(H,35,36)
InChIKeyMPTPJYPHRUMOQC-UHFFFAOYSA-N
MW519.72 g/mol
LogP7.29
Rot. Bonds11

About N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine

N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (PubChem CID 131999571) has the molecular formula C32H33N5S and a molecular weight of 519.72 g/mol. Its IUPAC name is N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
PubChem CID131999571
Molecular FormulaC32H33N5S
Molecular Weight519.72 g/mol
Exact Mass519.25
IUPAC NameN-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine
SMILESCCc1ccc(-c2ccncc2CCN(C)CCc2ccc(Nc3nc(-c4cccnc4)cs3)cc2)cc1
InChIInChI=1S/C32H33N5S/c1-3-24-6-10-26(11-7-24)30-14-18-34-21-27(30)16-20-37(2)19-15-25-8-12-29(13-9-25)35-32-36-31(23-38-32)28-5-4-17-33-22-28/h4-14,17-18,21-23H,3,15-16,19-20H2,1-2H3,(H,35,36)
InChIKeyMPTPJYPHRUMOQC-UHFFFAOYSA-N
XLogP7.29
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.72
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine (CID 131999571) is N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is CCc1ccc(-c2ccncc2CCN(C)CCc2ccc(Nc3nc(-c4cccnc4)cs3)cc2)cc1.
What is the InChIKey of N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
The InChIKey is MPTPJYPHRUMOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5S/c1-3-24-6-10-26(11-7-24)30-14-18-34-21-27(30)16-20-37(2)19-15-25-8-12-29(13-9-25)35-32-36-31(23-38-32)28-5-4-17-33-22-28/h4-14,17-18,21-23H,3,15-16,19-20H2,1-2H3,(H,35,36).
What are the key properties of N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine?
N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine has a molecular weight of 519.72 g/mol, XLogP of 7.29, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-[4-(4-ethylphenyl)-3-pyridinyl]ethyl-methylamino]ethyl]phenyl]-4-pyridin-3-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 131999571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).