N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide

C25H22F2N4O4S — CID 44594996

IUPACN-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC5CC5)c(F)c4)cs3)cccc2n(C)c1=O
InChIInChI=1S/C25H22F2N4O4S/c1-30-19-5-3-4-14(21(19)23(33)31(2)25(30)34)10-20(32)29-24-28-18(12-36-24)15-8-16(26)22(17(27)9-15)35-11-13-6-7-13/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,28,29,32)
InChIKeyWFGKDTKOAOIJAE-UHFFFAOYSA-N
MW512.54 g/mol
LogP3.61
Rot. Bonds7

About N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide

N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (PubChem CID 44594996) has the molecular formula C25H22F2N4O4S and a molecular weight of 512.54 g/mol. Its IUPAC name is N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
PubChem CID44594996
Molecular FormulaC25H22F2N4O4S
Molecular Weight512.54 g/mol
Exact Mass512.13
IUPAC NameN-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide
SMILESCn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC5CC5)c(F)c4)cs3)cccc2n(C)c1=O
InChIInChI=1S/C25H22F2N4O4S/c1-30-19-5-3-4-14(21(19)23(33)31(2)25(30)34)10-20(32)29-24-28-18(12-36-24)15-8-16(26)22(17(27)9-15)35-11-13-6-7-13/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,28,29,32)
InChIKeyWFGKDTKOAOIJAE-UHFFFAOYSA-N
XLogP3.61
TPSA95.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The IUPAC name of N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide (CID 44594996) is N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide.
What is the SMILES notation for N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The canonical SMILES for N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is Cn1c(=O)c2c(CC(=O)Nc3nc(-c4cc(F)c(OCC5CC5)c(F)c4)cs3)cccc2n(C)c1=O.
What is the InChIKey of N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
The InChIKey is WFGKDTKOAOIJAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2N4O4S/c1-30-19-5-3-4-14(21(19)23(33)31(2)25(30)34)10-20(32)29-24-28-18(12-36-24)15-8-16(26)22(17(27)9-15)35-11-13-6-7-13/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,28,29,32).
What are the key properties of N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide?
N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide has a molecular weight of 512.54 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(cyclopropylmethoxy)-3,5-difluorophenyl]-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,4-dioxoquinazolin-5-yl)acetamide is sourced from PubChem (CID 44594996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).