N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine

C30H31N5OS — CID 44532462

IUPACN,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1nc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)cs1
InChIInChI=1S/C30H31N5OS/c1-34(2)17-18-35(3)20-30-33-29(21-37-30)22-9-14-26-27(15-16-31-28(26)19-22)32-23-10-12-25(13-11-23)36-24-7-5-4-6-8-24/h4-16,19,21H,17-18,20H2,1-3H3,(H,31,32)
InChIKeyHYZLXSJDCCGHQC-UHFFFAOYSA-N
MW509.68 g/mol
LogP6.89
Rot. Bonds10

About N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine

N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine (PubChem CID 44532462) has the molecular formula C30H31N5OS and a molecular weight of 509.68 g/mol. Its IUPAC name is N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine
PubChem CID44532462
Molecular FormulaC30H31N5OS
Molecular Weight509.68 g/mol
Exact Mass509.22
IUPAC NameN,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCN(C)Cc1nc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)cs1
InChIInChI=1S/C30H31N5OS/c1-34(2)17-18-35(3)20-30-33-29(21-37-30)22-9-14-26-27(15-16-31-28(26)19-22)32-23-10-12-25(13-11-23)36-24-7-5-4-6-8-24/h4-16,19,21H,17-18,20H2,1-3H3,(H,31,32)
InChIKeyHYZLXSJDCCGHQC-UHFFFAOYSA-N
XLogP6.89
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.68
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine (CID 44532462) is N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine.
What is the SMILES notation for N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine is CN(C)CCN(C)Cc1nc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)cs1.
What is the InChIKey of N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine?
The InChIKey is HYZLXSJDCCGHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5OS/c1-34(2)17-18-35(3)20-30-33-29(21-37-30)22-9-14-26-27(15-16-31-28(26)19-22)32-23-10-12-25(13-11-23)36-24-7-5-4-6-8-24/h4-16,19,21H,17-18,20H2,1-3H3,(H,31,32).
What are the key properties of N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine?
N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine has a molecular weight of 509.68 g/mol, XLogP of 6.89, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,N'-trimethyl-N'-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 44532462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).