5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine

C31H46N4S — CID 20537770

IUPAC5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2C)c2sc(N(CC)CC)nc2C)c(C)c1
InChIInChI=1S/C31H46N4S/c1-10-33(11-2)25-16-18-27(22(7)20-25)29(30-24(9)32-31(36-30)35(14-5)15-6)28-19-17-26(21-23(28)8)34(12-3)13-4/h16-21,29H,10-15H2,1-9H3
InChIKeyMCDNQZGTJXGUSY-UHFFFAOYSA-N
MW506.80 g/mol
LogP7.79
Rot. Bonds12

About 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine

5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine (PubChem CID 20537770) has the molecular formula C31H46N4S and a molecular weight of 506.80 g/mol. Its IUPAC name is 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine
PubChem CID20537770
Molecular FormulaC31H46N4S
Molecular Weight506.80 g/mol
Exact Mass506.34
IUPAC Name5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine
SMILESCCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2C)c2sc(N(CC)CC)nc2C)c(C)c1
InChIInChI=1S/C31H46N4S/c1-10-33(11-2)25-16-18-27(22(7)20-25)29(30-24(9)32-31(36-30)35(14-5)15-6)28-19-17-26(21-23(28)8)34(12-3)13-4/h16-21,29H,10-15H2,1-9H3
InChIKeyMCDNQZGTJXGUSY-UHFFFAOYSA-N
XLogP7.79
TPSA22.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.80
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine?
The IUPAC name of 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine (CID 20537770) is 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine is CCN(CC)c1ccc(C(c2ccc(N(CC)CC)cc2C)c2sc(N(CC)CC)nc2C)c(C)c1.
What is the InChIKey of 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine?
The InChIKey is MCDNQZGTJXGUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N4S/c1-10-33(11-2)25-16-18-27(22(7)20-25)29(30-24(9)32-31(36-30)35(14-5)15-6)28-19-17-26(21-23(28)8)34(12-3)13-4/h16-21,29H,10-15H2,1-9H3.
What are the key properties of 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine?
5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine has a molecular weight of 506.80 g/mol, XLogP of 7.79, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bis[4-(diethylamino)-2-methylphenyl]methyl]-N,N-diethyl-4-methyl-1,3-thiazol-2-amine is sourced from PubChem (CID 20537770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).