2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide

C20H28FN3O4S — CID 155965488

IUPAC2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide
SMILESCC(=O)NC(CC(C)C)C(=O)NC1(CO)CN(C(=O)CSc2ccc(F)cc2)C1
InChIInChI=1S/C20H28FN3O4S/c1-13(2)8-17(22-14(3)26)19(28)23-20(12-25)10-24(11-20)18(27)9-29-16-6-4-15(21)5-7-16/h4-7,13,17,25H,8-12H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyPSAYUTWPWPISIT-UHFFFAOYSA-N
MW425.53 g/mol
LogP1.16
Rot. Bonds9

About 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide

2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide (PubChem CID 155965488) has the molecular formula C20H28FN3O4S and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide.

Molecular Properties

Compound Name2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide
PubChem CID155965488
Molecular FormulaC20H28FN3O4S
Molecular Weight425.53 g/mol
Exact Mass425.18
IUPAC Name2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide
SMILESCC(=O)NC(CC(C)C)C(=O)NC1(CO)CN(C(=O)CSc2ccc(F)cc2)C1
InChIInChI=1S/C20H28FN3O4S/c1-13(2)8-17(22-14(3)26)19(28)23-20(12-25)10-24(11-20)18(27)9-29-16-6-4-15(21)5-7-16/h4-7,13,17,25H,8-12H2,1-3H3,(H,22,26)(H,23,28)
InChIKeyPSAYUTWPWPISIT-UHFFFAOYSA-N
XLogP1.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide?
The IUPAC name of 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide (CID 155965488) is 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide.
What is the SMILES notation for 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide?
The canonical SMILES for 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide is CC(=O)NC(CC(C)C)C(=O)NC1(CO)CN(C(=O)CSc2ccc(F)cc2)C1.
What is the InChIKey of 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide?
The InChIKey is PSAYUTWPWPISIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O4S/c1-13(2)8-17(22-14(3)26)19(28)23-20(12-25)10-24(11-20)18(27)9-29-16-6-4-15(21)5-7-16/h4-7,13,17,25H,8-12H2,1-3H3,(H,22,26)(H,23,28).
What are the key properties of 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide?
2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide has a molecular weight of 425.53 g/mol, XLogP of 1.16, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-N-[1-[2-(4-fluorophenyl)sulfanylacetyl]-3-(hydroxymethyl)azetidin-3-yl]-4-methylpentanamide is sourced from PubChem (CID 155965488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).