N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide

C22H17ClF2N4O4S — CID 58026112

IUPACN-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)F)c(Cl)c4)cs3)cccc2n(C)c1=O
InChIInChI=1S/C22H17ClF2N4O4S/c1-28-15-5-3-4-12(18(15)19(31)29(2)22(28)32)9-17(30)27-21-26-14(10-34-21)11-6-7-16(13(23)8-11)33-20(24)25/h3-8,10,20H,9H2,1-2H3,(H,26,27,30)
InChIKeySHEZWPJUOWPXDN-UHFFFAOYSA-N
MW506.92 g/mol
LogP3.80
Rot. Bonds6

About N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide

N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (PubChem CID 58026112) has the molecular formula C22H17ClF2N4O4S and a molecular weight of 506.92 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
PubChem CID58026112
Molecular FormulaC22H17ClF2N4O4S
Molecular Weight506.92 g/mol
Exact Mass506.06
IUPAC NameN-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)F)c(Cl)c4)cs3)cccc2n(C)c1=O
InChIInChI=1S/C22H17ClF2N4O4S/c1-28-15-5-3-4-12(18(15)19(31)29(2)22(28)32)9-17(30)27-21-26-14(10-34-21)11-6-7-16(13(23)8-11)33-20(24)25/h3-8,10,20H,9H2,1-2H3,(H,26,27,30)
InChIKeySHEZWPJUOWPXDN-UHFFFAOYSA-N
XLogP3.80
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.92
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The IUPAC name of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (CID 58026112) is N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The canonical SMILES for N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4ccc(OC(F)F)c(Cl)c4)cs3)cccc2n(C)c1=O.
What is the InChIKey of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The InChIKey is SHEZWPJUOWPXDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF2N4O4S/c1-28-15-5-3-4-12(18(15)19(31)29(2)22(28)32)9-17(30)27-21-26-14(10-34-21)11-6-7-16(13(23)8-11)33-20(24)25/h3-8,10,20H,9H2,1-2H3,(H,26,27,30).
What are the key properties of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide has a molecular weight of 506.92 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is sourced from PubChem (CID 58026112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).