2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane

C21H23ClN6O2S — CID 143005183

IUPAC2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane
SMILESCC.NC(=S)COc1ccc(Nc2ncnc3ccc(NC4=NCCO4)cc23)cc1Cl
InChIInChI=1S/C19H17ClN6O2S.C2H6/c20-14-8-12(2-4-16(14)28-9-17(21)29)25-18-13-7-11(26-19-22-5-6-27-19)1-3-15(13)23-10-24-18;1-2/h1-4,7-8,10H,5-6,9H2,(H2,21,29)(H,22,26)(H,23,24,25);1-2H3
InChIKeyHWMYTTSKFBWMBM-UHFFFAOYSA-N
MW458.98 g/mol
LogP4.52
Rot. Bonds6

About 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane

2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane (PubChem CID 143005183) has the molecular formula C21H23ClN6O2S and a molecular weight of 458.98 g/mol. Its IUPAC name is 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane.

Molecular Properties

Compound Name2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane
PubChem CID143005183
Molecular FormulaC21H23ClN6O2S
Molecular Weight458.98 g/mol
Exact Mass458.13
IUPAC Name2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane
SMILESCC.NC(=S)COc1ccc(Nc2ncnc3ccc(NC4=NCCO4)cc23)cc1Cl
InChIInChI=1S/C19H17ClN6O2S.C2H6/c20-14-8-12(2-4-16(14)28-9-17(21)29)25-18-13-7-11(26-19-22-5-6-27-19)1-3-15(13)23-10-24-18;1-2/h1-4,7-8,10H,5-6,9H2,(H2,21,29)(H,22,26)(H,23,24,25);1-2H3
InChIKeyHWMYTTSKFBWMBM-UHFFFAOYSA-N
XLogP4.52
TPSA106.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.98
LogP ≤ 54.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide
CID 143005184
6-N-(4,5-dihydro-1,3-oxazol-2-yl)-4-N-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]phenyl]quinazoline-4,6-diamine;ethane;methanol
CID 143005182
4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,4-dimethyl-5H-1,3-oxazol-2-yl)quinazoline-4,6-diamine
CID 11670208
(1R)-1-[(5S)-2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 59835194
(1R)-1-[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-5-methyl-4H-1,3-oxazol-5-yl]ethanol
CID 67433876
6-bromo-N-(3-chloro-4-methoxyphenyl)quinazolin-4-amine
CID 121416177
4-N-[3-chloro-4-(pyridin-4-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 69221072
4-N-[3-chloro-4-(furan-3-ylmethoxy)phenyl]quinazoline-4,6-diamine
CID 67600221
6-bromo-N-[3-chloro-4-(oxolan-3-ylmethoxy)phenyl]quinazolin-4-amine
CID 166539469
N-[3-chloro-4-[(Z)-3-fluoro-2-[(Z)-prop-1-enyl]pent-2-en-4-ynoxy]phenyl]-6-iodoquinazolin-4-amine
CID 126723913
[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]urea
CID 127048977
4-N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine;4-N-[3-chloro-4-[(6-methyl-3-pyridinyl)oxy]phenyl]-6-N-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine;[2-[[4-[3-chloro-4-(pyridin-2-ylmethoxy)anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methanol;4-N-[3-chloro-4-(1,3-thiazol-2-ylmethoxy)phenyl]-6-N-(4,5-dihydro-1,3-oxazol-2-yl)quinazoline-4,6-diamine;2-[2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]ethanol;[2-[[4-[3-methyl-4-[(6-methyl-3-pyridinyl)oxy]anilino]quinazolin-6-yl]amino]-4,5-dihydro-1,3-oxazol-4-yl]methanol
CID 161410932

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane?
The IUPAC name of 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane (CID 143005183) is 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane.
What is the SMILES notation for 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane?
The canonical SMILES for 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane is CC.NC(=S)COc1ccc(Nc2ncnc3ccc(NC4=NCCO4)cc23)cc1Cl.
What is the InChIKey of 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane?
The InChIKey is HWMYTTSKFBWMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2S.C2H6/c20-14-8-12(2-4-16(14)28-9-17(21)29)25-18-13-7-11(26-19-22-5-6-27-19)1-3-15(13)23-10-24-18;1-2/h1-4,7-8,10H,5-6,9H2,(H2,21,29)(H,22,26)(H,23,24,25);1-2H3.
What are the key properties of 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane?
2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane has a molecular weight of 458.98 g/mol, XLogP of 4.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-4-[[6-(4,5-dihydro-1,3-oxazol-2-ylamino)quinazolin-4-yl]amino]phenoxy]ethanethioamide;ethane is sourced from PubChem (CID 143005183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).