N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

C24H23ClFN5O2S — CID 17025963

IUPACN-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1cc(C)n(CCCn2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccccc3c2=O)n1
InChIInChI=1S/C24H23ClFN5O2S/c1-15-12-16(2)31(29-15)11-5-10-30-23(33)18-6-3-4-7-21(18)28-24(30)34-14-22(32)27-17-8-9-20(26)19(25)13-17/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,27,32)
InChIKeyBAGRXCWAFFBDCV-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.82
Rot. Bonds8

About N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide

N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (PubChem CID 17025963) has the molecular formula C24H23ClFN5O2S and a molecular weight of 500.00 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
PubChem CID17025963
Molecular FormulaC24H23ClFN5O2S
Molecular Weight500.00 g/mol
Exact Mass499.12
IUPAC NameN-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
SMILESCc1cc(C)n(CCCn2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccccc3c2=O)n1
InChIInChI=1S/C24H23ClFN5O2S/c1-15-12-16(2)31(29-15)11-5-10-30-23(33)18-6-3-4-7-21(18)28-24(30)34-14-22(32)27-17-8-9-20(26)19(25)13-17/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,27,32)
InChIKeyBAGRXCWAFFBDCV-UHFFFAOYSA-N
XLogP4.82
TPSA81.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide (CID 17025963) is N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is Cc1cc(C)n(CCCn2c(SCC(=O)Nc3ccc(F)c(Cl)c3)nc3ccccc3c2=O)n1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
The InChIKey is BAGRXCWAFFBDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2S/c1-15-12-16(2)31(29-15)11-5-10-30-23(33)18-6-3-4-7-21(18)28-24(30)34-14-22(32)27-17-8-9-20(26)19(25)13-17/h3-4,6-9,12-13H,5,10-11,14H2,1-2H3,(H,27,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide?
N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide has a molecular weight of 500.00 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-2-[3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-oxoquinazolin-2-yl]sulfanylacetamide is sourced from PubChem (CID 17025963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).