3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

C26H22Cl2N4O5S — CID 167072074

IUPAC3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccc(N4CCS(=O)(=O)CC4)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C26H22Cl2N4O5S/c27-19-12-17(13-20(28)24(19)33)25(34)30-22-3-1-2-21-23(22)26(35)32(15-29-21)14-16-4-6-18(7-5-16)31-8-10-38(36,37)11-9-31/h1-7,12-13,15,33H,8-11,14H2,(H,30,34)
InChIKeyDYOXKTWNBYHIQN-UHFFFAOYSA-N
MW573.46 g/mol
LogP3.94
Rot. Bonds5

About 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide

3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (PubChem CID 167072074) has the molecular formula C26H22Cl2N4O5S and a molecular weight of 573.46 g/mol. Its IUPAC name is 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
PubChem CID167072074
Molecular FormulaC26H22Cl2N4O5S
Molecular Weight573.46 g/mol
Exact Mass572.07
IUPAC Name3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
SMILESO=C(Nc1cccc2ncn(Cc3ccc(N4CCS(=O)(=O)CC4)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1
InChIInChI=1S/C26H22Cl2N4O5S/c27-19-12-17(13-20(28)24(19)33)25(34)30-22-3-1-2-21-23(22)26(35)32(15-29-21)14-16-4-6-18(7-5-16)31-8-10-38(36,37)11-9-31/h1-7,12-13,15,33H,8-11,14H2,(H,30,34)
InChIKeyDYOXKTWNBYHIQN-UHFFFAOYSA-N
XLogP3.94
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.46
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3,5-dichloro-4-hydroxy-N-[3-[[4-(2-hydroxyethoxy)phenyl]methyl]-4-oxoquinazolin-5-yl]benzamide
CID 163301171
3,5-dichloro-N-[3-[(3-cyanophenyl)methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 163301003
4,6-dichloro-5-hydroxy-N-[3-[(3-methylphenyl)methyl]-4-oxoquinazolin-5-yl]pyridine-2-carboxamide
CID 170204505
3,5-dichloro-4-hydroxy-N-[3-[(2-methoxyphenyl)methyl]-6-methyl-4-oxoquinazolin-5-yl]benzamide
CID 170204529
3-chloro-4-hydroxy-N-(4-oxo-3-pyridin-3-ylquinazolin-5-yl)benzamide
CID 162685757
3,5-dichloro-N-[8-chloro-4-oxo-3-[[2-(trifluoromethoxy)phenyl]methyl]quinazolin-5-yl]-4-hydroxybenzamide
CID 163301090
3-chloro-5-cyano-N-[3-[(1S)-1-(3-fluorophenyl)ethyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide
CID 162685758
4-[(6-iodo-4-oxopyrido[3,4-d]pyrimidin-3-yl)methyl]benzoic acid
CID 22482181
2-[(3,5-dichloro-4-hydroxybenzoyl)amino]benzenesulfonic acid
CID 175675404
N-(2-aminophenyl)-4-(benzimidazol-1-ylmethyl)-3-chlorobenzamide
CID 11632239
3-benzyl-6-hydroxy-7-methylquinazolin-4-one
CID 58824218
2-[[3-[(3,4-dichlorophenyl)methyl]-4-oxoquinazolin-6-yl]amino]-2-oxoacetic acid
CID 44574768

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The IUPAC name of 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide (CID 167072074) is 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide.
What is the SMILES notation for 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The canonical SMILES for 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is O=C(Nc1cccc2ncn(Cc3ccc(N4CCS(=O)(=O)CC4)cc3)c(=O)c12)c1cc(Cl)c(O)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
The InChIKey is DYOXKTWNBYHIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2N4O5S/c27-19-12-17(13-20(28)24(19)33)25(34)30-22-3-1-2-21-23(22)26(35)32(15-29-21)14-16-4-6-18(7-5-16)31-8-10-38(36,37)11-9-31/h1-7,12-13,15,33H,8-11,14H2,(H,30,34).
What are the key properties of 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide?
3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide has a molecular weight of 573.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[3-[[4-(1,1-dioxo-1,4-thiazinan-4-yl)phenyl]methyl]-4-oxoquinazolin-5-yl]-4-hydroxybenzamide is sourced from PubChem (CID 167072074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).