N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide

C20H21F2N3O3S2 — CID 155194007

IUPACN-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(F)F)c(-c2cc3c(c([S@](C)=O)c2)C(=O)N(C(C)C2CC2)C3)s1
InChIInChI=1S/C20H21F2N3O3S2/c1-9(11-4-5-11)25-8-13-6-12(7-14(30(3)28)15(13)19(25)27)17-16(18(21)22)24-20(29-17)23-10(2)26/h6-7,9,11,18H,4-5,8H2,1-3H3,(H,23,24,26)/t9?,30-/m0/s1
InChIKeyDKCZXKPEDZBUEI-AYCNCLNESA-N
MW453.54 g/mol
LogP4.20
Rot. Bonds6

About N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide

N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 155194007) has the molecular formula C20H21F2N3O3S2 and a molecular weight of 453.54 g/mol. Its IUPAC name is N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide
PubChem CID155194007
Molecular FormulaC20H21F2N3O3S2
Molecular Weight453.54 g/mol
Exact Mass453.10
IUPAC NameN-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc(C(F)F)c(-c2cc3c(c([S@](C)=O)c2)C(=O)N(C(C)C2CC2)C3)s1
InChIInChI=1S/C20H21F2N3O3S2/c1-9(11-4-5-11)25-8-13-6-12(7-14(30(3)28)15(13)19(25)27)17-16(18(21)22)24-20(29-17)23-10(2)26/h6-7,9,11,18H,4-5,8H2,1-3H3,(H,23,24,26)/t9?,30-/m0/s1
InChIKeyDKCZXKPEDZBUEI-AYCNCLNESA-N
XLogP4.20
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide (CID 155194007) is N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide is CC(=O)Nc1nc(C(F)F)c(-c2cc3c(c([S@](C)=O)c2)C(=O)N(C(C)C2CC2)C3)s1.
What is the InChIKey of N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is DKCZXKPEDZBUEI-AYCNCLNESA-N. The full InChI is InChI=1S/C20H21F2N3O3S2/c1-9(11-4-5-11)25-8-13-6-12(7-14(30(3)28)15(13)19(25)27)17-16(18(21)22)24-20(29-17)23-10(2)26/h6-7,9,11,18H,4-5,8H2,1-3H3,(H,23,24,26)/t9?,30-/m0/s1.
What are the key properties of N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide?
N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 453.54 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(1-cyclopropylethyl)-7-[(S)-methylsulfinyl]-1-oxo-3H-isoindol-5-yl]-4-(difluoromethyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 155194007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).