N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide

C23H24ClN5O3S2 — CID 89059781

IUPACN-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1nc(-c3cc(C4CCN(S(C)(=O)=O)CC4)ccc3Cl)ncc1CC2
InChIInChI=1S/C23H24ClN5O3S2/c1-13(30)26-23-27-19-6-4-16-12-25-22(28-20(16)21(19)33-23)17-11-15(3-5-18(17)24)14-7-9-29(10-8-14)34(2,31)32/h3,5,11-12,14H,4,6-10H2,1-2H3,(H,26,27,30)
InChIKeyIEFAWQDGBAPTHG-UHFFFAOYSA-N
MW518.06 g/mol
LogP4.12
Rot. Bonds4

About N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide

N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide (PubChem CID 89059781) has the molecular formula C23H24ClN5O3S2 and a molecular weight of 518.06 g/mol. Its IUPAC name is N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide.

Molecular Properties

Compound NameN-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide
PubChem CID89059781
Molecular FormulaC23H24ClN5O3S2
Molecular Weight518.06 g/mol
Exact Mass517.10
IUPAC NameN-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(s1)-c1nc(-c3cc(C4CCN(S(C)(=O)=O)CC4)ccc3Cl)ncc1CC2
InChIInChI=1S/C23H24ClN5O3S2/c1-13(30)26-23-27-19-6-4-16-12-25-22(28-20(16)21(19)33-23)17-11-15(3-5-18(17)24)14-7-9-29(10-8-14)34(2,31)32/h3,5,11-12,14H,4,6-10H2,1-2H3,(H,26,27,30)
InChIKeyIEFAWQDGBAPTHG-UHFFFAOYSA-N
XLogP4.12
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.06
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide?
The IUPAC name of N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide (CID 89059781) is N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide.
What is the SMILES notation for N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide?
The canonical SMILES for N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide is CC(=O)Nc1nc2c(s1)-c1nc(-c3cc(C4CCN(S(C)(=O)=O)CC4)ccc3Cl)ncc1CC2.
What is the InChIKey of N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide?
The InChIKey is IEFAWQDGBAPTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClN5O3S2/c1-13(30)26-23-27-19-6-4-16-12-25-22(28-20(16)21(19)33-23)17-11-15(3-5-18(17)24)14-7-9-29(10-8-14)34(2,31)32/h3,5,11-12,14H,4,6-10H2,1-2H3,(H,26,27,30).
What are the key properties of N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide?
N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide has a molecular weight of 518.06 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-[2-chloro-5-(1-methylsulfonylpiperidin-4-yl)phenyl]-4,5-dihydro-[1,3]thiazolo[4,5-h]quinazolin-2-yl]acetamide is sourced from PubChem (CID 89059781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).