N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane

C28H31N5OS — CID 144621442

IUPACN-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
SMILESCCC.Cc1ccc(NC(=O)c2ccc(N3CCCNS3)cc2)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C25H23N5OS.C3H8/c1-17-7-10-20(15-22(17)24-26-16-19-5-2-3-6-23(19)29-24)28-25(31)18-8-11-21(12-9-18)30-14-4-13-27-32-30;1-3-2/h2-3,5-12,15-16,27H,4,13-14H2,1H3,(H,28,31);3H2,1-2H3
InChIKeyODXSZFIQLIQSFH-UHFFFAOYSA-N
MW485.66 g/mol
LogP6.64
Rot. Bonds4

About N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane

N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane (PubChem CID 144621442) has the molecular formula C28H31N5OS and a molecular weight of 485.66 g/mol. Its IUPAC name is N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane.

Molecular Properties

Compound NameN-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
PubChem CID144621442
Molecular FormulaC28H31N5OS
Molecular Weight485.66 g/mol
Exact Mass485.22
IUPAC NameN-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
SMILESCCC.Cc1ccc(NC(=O)c2ccc(N3CCCNS3)cc2)cc1-c1ncc2ccccc2n1
InChIInChI=1S/C25H23N5OS.C3H8/c1-17-7-10-20(15-22(17)24-26-16-19-5-2-3-6-23(19)29-24)28-25(31)18-8-11-21(12-9-18)30-14-4-13-27-32-30;1-3-2/h2-3,5-12,15-16,27H,4,13-14H2,1H3,(H,28,31);3H2,1-2H3
InChIKeyODXSZFIQLIQSFH-UHFFFAOYSA-N
XLogP6.64
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.66
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 90130071
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
CID 118463035
butane;N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide
CID 144621480
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
CID 144621532
N-[4-methyl-3-(1,5-naphthyridin-2-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide;propane
CID 144621048
N-[4-chloro-3-(methylamino)phenyl]-4-(1,2,5-thiadiazolidin-2-yl)benzamide
CID 144621016
N-[2-chloro-4-(1,2,6-thiadiazinan-2-yl)phenyl]sulfanyl-3-isoquinolin-1-yl-4-methylaniline
CID 144621361
butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide
CID 144621193
N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(1-oxothiazetidin-2-yl)benzamide
CID 144621779
4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methyl-N-(4-methyl-3-quinazolin-2-ylphenyl)benzenesulfonamide
CID 118462982

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane?
The IUPAC name of N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane (CID 144621442) is N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane.
What is the SMILES notation for N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane?
The canonical SMILES for N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane is CCC.Cc1ccc(NC(=O)c2ccc(N3CCCNS3)cc2)cc1-c1ncc2ccccc2n1.
What is the InChIKey of N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane?
The InChIKey is ODXSZFIQLIQSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5OS.C3H8/c1-17-7-10-20(15-22(17)24-26-16-19-5-2-3-6-23(19)29-24)28-25(31)18-8-11-21(12-9-18)30-14-4-13-27-32-30;1-3-2/h2-3,5-12,15-16,27H,4,13-14H2,1H3,(H,28,31);3H2,1-2H3.
What are the key properties of N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane?
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane has a molecular weight of 485.66 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane is sourced from PubChem (CID 144621442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).