N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane

C33H40ClFN4OS — CID 144621532

IUPACN-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
SMILESCC.CCCCC.O=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCCCCS2)cc1F
InChIInChI=1S/C26H22ClFN4OS.C5H12.C2H6/c27-22-11-8-18(14-21(22)25-29-16-17-6-2-3-7-24(17)31-25)30-26(33)20-10-9-19(15-23(20)28)32-12-4-1-5-13-34-32;1-3-5-4-2;1-2/h2-3,6-11,14-16H,1,4-5,12-13H2,(H,30,33);3-5H2,1-2H3;1-2H3
InChIKeyKDENCMMUMCURDG-UHFFFAOYSA-N
MW595.23 g/mol
LogP10.20
Rot. Bonds6

About N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane

N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane (PubChem CID 144621532) has the molecular formula C33H40ClFN4OS and a molecular weight of 595.23 g/mol. Its IUPAC name is N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane.

Molecular Properties

Compound NameN-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
PubChem CID144621532
Molecular FormulaC33H40ClFN4OS
Molecular Weight595.23 g/mol
Exact Mass594.26
IUPAC NameN-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane
SMILESCC.CCCCC.O=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCCCCS2)cc1F
InChIInChI=1S/C26H22ClFN4OS.C5H12.C2H6/c27-22-11-8-18(14-21(22)25-29-16-17-6-2-3-7-24(17)31-25)30-26(33)20-10-9-19(15-23(20)28)32-12-4-1-5-13-34-32;1-3-5-4-2;1-2/h2-3,6-11,14-16H,1,4-5,12-13H2,(H,30,33);3-5H2,1-2H3;1-2H3
InChIKeyKDENCMMUMCURDG-UHFFFAOYSA-N
XLogP10.20
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.23
LogP ≤ 510.20
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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Launch Full Analysis

Related Compounds

N-(4-chloro-3-quinazolin-2-ylphenyl)-2-methyl-4-(thiazinan-2-yl)benzamide
CID 144621279
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
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
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
chloroethane;N-(4-chloro-3-thieno[3,2-c]pyridin-4-ylphenyl)-4-(thiazepan-2-yl)benzamide;pentane
CID 144621089
N-(4-chloro-3-quinazolin-2-ylphenyl)-4-(1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
CID 90130071
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621463
2-(2-methylphenyl)pyridine;N-(4-methyl-3-quinolin-2-ylphenyl)-4-(thiazepan-2-yl)benzamide;propane
CID 144621648
N-(4-methyl-3-quinazolin-2-ylphenyl)-4-(1,2,6-thiadiazinan-2-yl)benzamide;propane
CID 144621442
N-[4-chloro-3-(4-methoxy-2-pyridinyl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621649

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane?
The IUPAC name of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane (CID 144621532) is N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane.
What is the SMILES notation for N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane?
The canonical SMILES for N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane is CC.CCCCC.O=C(Nc1ccc(Cl)c(-c2ncc3ccccc3n2)c1)c1ccc(N2CCCCCS2)cc1F.
What is the InChIKey of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane?
The InChIKey is KDENCMMUMCURDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4OS.C5H12.C2H6/c27-22-11-8-18(14-21(22)25-29-16-17-6-2-3-7-24(17)31-25)30-26(33)20-10-9-19(15-23(20)28)32-12-4-1-5-13-34-32;1-3-5-4-2;1-2/h2-3,6-11,14-16H,1,4-5,12-13H2,(H,30,33);3-5H2,1-2H3;1-2H3.
What are the key properties of N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane?
N-(4-chloro-3-quinazolin-2-ylphenyl)-2-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane has a molecular weight of 595.23 g/mol, XLogP of 10.20, 6 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-fluoro-4-(thiazepan-2-yl)benzamide;ethane;pentane is sourced from PubChem (CID 144621532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).