N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide

C26H23ClN4OS — CID 144621279

IUPACN-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
SMILESCc1cc(N2CCCCS2)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C26H23ClN4OS/c1-17-14-20(31-12-4-5-13-33-31)9-10-21(17)26(32)29-19-8-11-23(27)22(15-19)25-28-16-18-6-2-3-7-24(18)30-25/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32)
InChIKeyHJLIGOHFJZRTKF-UHFFFAOYSA-N
MW475.02 g/mol
LogP6.76
Rot. Bonds4

About N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide

N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide (PubChem CID 144621279) has the molecular formula C26H23ClN4OS and a molecular weight of 475.02 g/mol. Its IUPAC name is N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide.

Molecular Properties

Compound NameN-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
PubChem CID144621279
Molecular FormulaC26H23ClN4OS
Molecular Weight475.02 g/mol
Exact Mass474.13
IUPAC NameN-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
SMILESCc1cc(N2CCCCS2)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1
InChIInChI=1S/C26H23ClN4OS/c1-17-14-20(31-12-4-5-13-33-31)9-10-21(17)26(32)29-19-8-11-23(27)22(15-19)25-28-16-18-6-2-3-7-24(18)30-25/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32)
InChIKeyHJLIGOHFJZRTKF-UHFFFAOYSA-N
XLogP6.76
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.02
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
CID 144621532
butane;N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(thiazinan-2-yl)benzenesulfinamide
CID 144621193
2-chloro-N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1-oxo-1,2-thiazolidin-2-yl)benzamide
CID 144621410
2-chloro-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(thiazinan-2-yl)benzamide
CID 144621680
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
CID 118463035
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 90130071
buta-1,3-dien-2-amine;(E)-2-chlorobut-2-ene;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide
CID 144621867
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621463
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649
N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-(1-oxothiazinan-2-yl)benzamide
CID 144620837

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide?
The IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide (CID 144621279) is N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide.
What is the SMILES notation for N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide?
The canonical SMILES for N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide is Cc1cc(N2CCCCS2)ccc1C(=O)Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1.
What is the InChIKey of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide?
The InChIKey is HJLIGOHFJZRTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4OS/c1-17-14-20(31-12-4-5-13-33-31)9-10-21(17)26(32)29-19-8-11-23(27)22(15-19)25-28-16-18-6-2-3-7-24(18)30-25/h2-3,6-11,14-16H,4-5,12-13H2,1H3,(H,29,32).
What are the key properties of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide?
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide has a molecular weight of 475.02 g/mol, XLogP of 6.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide is sourced from PubChem (CID 144621279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).