(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide

C22H24FN3O3S2 — CID 44589985

IUPAC(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C22H24FN3O3S2/c23-17-6-2-1-5-15(17)13-16(24)14-20(27)26-22(9-11-31(28,29)12-10-22)21-25-18-7-3-4-8-19(18)30-21/h1-8,16H,9-14,24H2,(H,26,27)/t16-/m1/s1
InChIKeyUZSAMMRVHOZRFG-MRXNPFEDSA-N
MW461.58 g/mol
LogP2.92
Rot. Bonds6

About (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide

(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide (PubChem CID 44589985) has the molecular formula C22H24FN3O3S2 and a molecular weight of 461.58 g/mol. Its IUPAC name is (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide.

Molecular Properties

Compound Name(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide
PubChem CID44589985
Molecular FormulaC22H24FN3O3S2
Molecular Weight461.58 g/mol
Exact Mass461.12
IUPAC Name(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide
SMILESN[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F
InChIInChI=1S/C22H24FN3O3S2/c23-17-6-2-1-5-15(17)13-16(24)14-20(27)26-22(9-11-31(28,29)12-10-22)21-25-18-7-3-4-8-19(18)30-21/h1-8,16H,9-14,24H2,(H,26,27)/t16-/m1/s1
InChIKeyUZSAMMRVHOZRFG-MRXNPFEDSA-N
XLogP2.92
TPSA102.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide?
The IUPAC name of (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide (CID 44589985) is (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide.
What is the SMILES notation for (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide?
The canonical SMILES for (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide is N[C@@H](CC(=O)NC1(c2nc3ccccc3s2)CCS(=O)(=O)CC1)Cc1ccccc1F.
What is the InChIKey of (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide?
The InChIKey is UZSAMMRVHOZRFG-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24FN3O3S2/c23-17-6-2-1-5-15(17)13-16(24)14-20(27)26-22(9-11-31(28,29)12-10-22)21-25-18-7-3-4-8-19(18)30-21/h1-8,16H,9-14,24H2,(H,26,27)/t16-/m1/s1.
What are the key properties of (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide?
(3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide has a molecular weight of 461.58 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-N-[4-(1,3-benzothiazol-2-yl)-1,1-dioxothian-4-yl]-4-(2-fluorophenyl)butanamide is sourced from PubChem (CID 44589985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).