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

C29H29N5OS — CID 44532464

IUPACN',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1nc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)cs1
InChIInChI=1S/C29H29N5OS/c1-34(2)17-16-30-19-29-33-28(20-36-29)21-8-13-25-26(14-15-31-27(25)18-21)32-22-9-11-24(12-10-22)35-23-6-4-3-5-7-23/h3-15,18,20,30H,16-17,19H2,1-2H3,(H,31,32)
InChIKeyNTWRAXLZWRNEJP-UHFFFAOYSA-N
MW495.65 g/mol
LogP6.55
Rot. Bonds10

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

N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine (PubChem CID 44532464) has the molecular formula C29H29N5OS and a molecular weight of 495.65 g/mol. Its IUPAC name is N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine
PubChem CID44532464
Molecular FormulaC29H29N5OS
Molecular Weight495.65 g/mol
Exact Mass495.21
IUPAC NameN',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine
SMILESCN(C)CCNCc1nc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)cs1
InChIInChI=1S/C29H29N5OS/c1-34(2)17-16-30-19-29-33-28(20-36-29)21-8-13-25-26(14-15-31-27(25)18-21)32-22-9-11-24(12-10-22)35-23-6-4-3-5-7-23/h3-15,18,20,30H,16-17,19H2,1-2H3,(H,31,32)
InChIKeyNTWRAXLZWRNEJP-UHFFFAOYSA-N
XLogP6.55
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.65
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine?
The IUPAC name of N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine (CID 44532464) is N',N'-dimethyl-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'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine?
The canonical SMILES for N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine is CN(C)CCNCc1nc(-c2ccc3c(Nc4ccc(Oc5ccccc5)cc4)ccnc3c2)cs1.
What is the InChIKey of N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine?
The InChIKey is NTWRAXLZWRNEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5OS/c1-34(2)17-16-30-19-29-33-28(20-36-29)21-8-13-25-26(14-15-31-27(25)18-21)32-22-9-11-24(12-10-22)35-23-6-4-3-5-7-23/h3-15,18,20,30H,16-17,19H2,1-2H3,(H,31,32).
What are the key properties of N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine?
N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine has a molecular weight of 495.65 g/mol, XLogP of 6.55, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethyl-N-[[4-[4-(4-phenoxyanilino)quinolin-7-yl]-1,3-thiazol-2-yl]methyl]ethane-1,2-diamine is sourced from PubChem (CID 44532464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).