N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine

C24H30N4OS — CID 18533770

IUPACN-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCOc1ccc(Nc2nc(C)c(C)s2)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C24H30N4OS/c1-16-17(2)30-24(27-16)28-20-11-12-22(29-3)19(14-20)15-26-21-10-7-13-25-23(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,21,23,25-26H,7,10,13,15H2,1-3H3,(H,27,28)
InChIKeyUQCMZYGKYBKFKH-UHFFFAOYSA-N
MW422.60 g/mol
LogP5.10
Rot. Bonds7

About N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine

N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine (PubChem CID 18533770) has the molecular formula C24H30N4OS and a molecular weight of 422.60 g/mol. Its IUPAC name is N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine
PubChem CID18533770
Molecular FormulaC24H30N4OS
Molecular Weight422.60 g/mol
Exact Mass422.21
IUPAC NameN-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine
SMILESCOc1ccc(Nc2nc(C)c(C)s2)cc1CNC1CCCNC1c1ccccc1
InChIInChI=1S/C24H30N4OS/c1-16-17(2)30-24(27-16)28-20-11-12-22(29-3)19(14-20)15-26-21-10-7-13-25-23(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,21,23,25-26H,7,10,13,15H2,1-3H3,(H,27,28)
InChIKeyUQCMZYGKYBKFKH-UHFFFAOYSA-N
XLogP5.10
TPSA58.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.60
LogP ≤ 55.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine?
The IUPAC name of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine (CID 18533770) is N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine is COc1ccc(Nc2nc(C)c(C)s2)cc1CNC1CCCNC1c1ccccc1.
What is the InChIKey of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine?
The InChIKey is UQCMZYGKYBKFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4OS/c1-16-17(2)30-24(27-16)28-20-11-12-22(29-3)19(14-20)15-26-21-10-7-13-25-23(21)18-8-5-4-6-9-18/h4-6,8-9,11-12,14,21,23,25-26H,7,10,13,15H2,1-3H3,(H,27,28).
What are the key properties of N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine?
N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine has a molecular weight of 422.60 g/mol, XLogP of 5.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-3-[[(2-phenylpiperidin-3-yl)amino]methyl]phenyl]-4,5-dimethyl-1,3-thiazol-2-amine is sourced from PubChem (CID 18533770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).