N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

C21H17ClF2N4O5S — CID 46918232

IUPACN-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3ccc(OC(F)F)c(Cl)c3)cs1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H17ClF2N4O5S/c1-9-11(16-17(30)27(2)21(31)28(3)18(16)32-9)7-15(29)26-20-25-13(8-34-20)10-4-5-14(12(22)6-10)33-19(23)24/h4-6,8,19H,7H2,1-3H3,(H,25,26,29)
InChIKeyCSBAQAPYEFARHI-UHFFFAOYSA-N
MW510.91 g/mol
LogP3.70
Rot. Bonds6

About N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide

N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (PubChem CID 46918232) has the molecular formula C21H17ClF2N4O5S and a molecular weight of 510.91 g/mol. Its IUPAC name is N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
PubChem CID46918232
Molecular FormulaC21H17ClF2N4O5S
Molecular Weight510.91 g/mol
Exact Mass510.06
IUPAC NameN-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide
SMILESCc1oc2c(c1CC(=O)Nc1nc(-c3ccc(OC(F)F)c(Cl)c3)cs1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C21H17ClF2N4O5S/c1-9-11(16-17(30)27(2)21(31)28(3)18(16)32-9)7-15(29)26-20-25-13(8-34-20)10-4-5-14(12(22)6-10)33-19(23)24/h4-6,8,19H,7H2,1-3H3,(H,25,26,29)
InChIKeyCSBAQAPYEFARHI-UHFFFAOYSA-N
XLogP3.70
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.91
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The IUPAC name of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide (CID 46918232) is N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide.
What is the SMILES notation for N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The canonical SMILES for N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is Cc1oc2c(c1CC(=O)Nc1nc(-c3ccc(OC(F)F)c(Cl)c3)cs1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
The InChIKey is CSBAQAPYEFARHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF2N4O5S/c1-9-11(16-17(30)27(2)21(31)28(3)18(16)32-9)7-15(29)26-20-25-13(8-34-20)10-4-5-14(12(22)6-10)33-19(23)24/h4-6,8,19H,7H2,1-3H3,(H,25,26,29).
What are the key properties of N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide?
N-[4-[3-chloro-4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide has a molecular weight of 510.91 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 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-(1,3,6-trimethyl-2,4-dioxofuro[2,3-d]pyrimidin-5-yl)acetamide is sourced from PubChem (CID 46918232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).