N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine

C25H22ClN5O2S — CID 169133018

IUPACN-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine
SMILESCOc1cc2nc(Cl)nc(N[C@H](C)c3cccc(Nc4ccc5ncsc5c4)c3)c2cc1OC
InChIInChI=1S/C25H22ClN5O2S/c1-14(28-24-18-11-21(32-2)22(33-3)12-20(18)30-25(26)31-24)15-5-4-6-16(9-15)29-17-7-8-19-23(10-17)34-13-27-19/h4-14,29H,1-3H3,(H,28,30,31)/t14-/m1/s1
InChIKeyWUBDYXOBCLKSLT-CQSZACIVSA-N
MW492.00 g/mol
LogP6.83
Rot. Bonds7

About N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine

N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine (PubChem CID 169133018) has the molecular formula C25H22ClN5O2S and a molecular weight of 492.00 g/mol. Its IUPAC name is N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine.

Molecular Properties

Compound NameN-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine
PubChem CID169133018
Molecular FormulaC25H22ClN5O2S
Molecular Weight492.00 g/mol
Exact Mass491.12
IUPAC NameN-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine
SMILESCOc1cc2nc(Cl)nc(N[C@H](C)c3cccc(Nc4ccc5ncsc5c4)c3)c2cc1OC
InChIInChI=1S/C25H22ClN5O2S/c1-14(28-24-18-11-21(32-2)22(33-3)12-20(18)30-25(26)31-24)15-5-4-6-16(9-15)29-17-7-8-19-23(10-17)34-13-27-19/h4-14,29H,1-3H3,(H,28,30,31)/t14-/m1/s1
InChIKeyWUBDYXOBCLKSLT-CQSZACIVSA-N
XLogP6.83
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.00
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine with MolForge

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Related Compounds

N-benzhydryl-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693150
2-cyclopropyl-6,7-dimethoxy-N-[(1R)-1-[3-[(6-methyl-3-pyridinyl)amino]phenyl]ethyl]quinazolin-4-amine
CID 169133021
4-N-(2-chloro-6,7-dimethoxyquinazolin-4-yl)-1-N-phenylbenzene-1,4-diamine
CID 22693012
2-chloro-6,7-dimethoxy-N-[(1R)-1-[3-(1-methylpyrazol-4-yl)phenyl]ethyl]quinazolin-4-amine
CID 169132994
4-[1-(1,3-benzothiazol-6-ylamino)ethyl]-2-methoxyphenol
CID 107803903
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 22693255
N-[1-(4-bromophenyl)ethyl]-6,7-dimethoxy-2-methylquinazolin-4-amine
CID 135336419
N-(4-tert-butylphenyl)-2-chloro-6,7-dimethoxyquinazolin-4-amine
CID 22693257
4-N-(1,3-benzothiazol-6-yl)-7-methoxyquinazoline-4,6-diamine
CID 171088906
2-chloro-N-(4-fluorophenyl)-6,7-dimethoxyquinazolin-4-amine
CID 22692700
4-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]benzonitrile
CID 169095838
6,7-dimethoxy-2-methyl-N-[(1R)-1-[3-[(E)-3-phenylprop-1-enyl]phenyl]ethyl]quinazolin-4-amine
CID 135336738

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine?
The IUPAC name of N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine (CID 169133018) is N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine.
What is the SMILES notation for N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine?
The canonical SMILES for N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine is COc1cc2nc(Cl)nc(N[C@H](C)c3cccc(Nc4ccc5ncsc5c4)c3)c2cc1OC.
What is the InChIKey of N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine?
The InChIKey is WUBDYXOBCLKSLT-CQSZACIVSA-N. The full InChI is InChI=1S/C25H22ClN5O2S/c1-14(28-24-18-11-21(32-2)22(33-3)12-20(18)30-25(26)31-24)15-5-4-6-16(9-15)29-17-7-8-19-23(10-17)34-13-27-19/h4-14,29H,1-3H3,(H,28,30,31)/t14-/m1/s1.
What are the key properties of N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine?
N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine has a molecular weight of 492.00 g/mol, XLogP of 6.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R)-1-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]ethyl]phenyl]-1,3-benzothiazol-6-amine is sourced from PubChem (CID 169133018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).