(2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide

C22H27FN4O3S — CID 135881302

IUPAC(2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H27FN4O3S/c1-14(2)20(25-21-17-10-5-6-11-19(17)31(29,30)26-21)22(28)24-13-18(27(3)4)15-8-7-9-16(23)12-15/h5-12,14,18,20H,13H2,1-4H3,(H,24,28)(H,25,26)/t18?,20-/m0/s1
InChIKeyOAJIEHQBPOCWTP-IJHRGXPZSA-N
MW446.55 g/mol
LogP2.31
Rot. Bonds7

About (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide

(2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide (PubChem CID 135881302) has the molecular formula C22H27FN4O3S and a molecular weight of 446.55 g/mol. Its IUPAC name is (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
PubChem CID135881302
Molecular FormulaC22H27FN4O3S
Molecular Weight446.55 g/mol
Exact Mass446.18
IUPAC Name(2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide
SMILESCC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(c1cccc(F)c1)N(C)C
InChIInChI=1S/C22H27FN4O3S/c1-14(2)20(25-21-17-10-5-6-11-19(17)31(29,30)26-21)22(28)24-13-18(27(3)4)15-8-7-9-16(23)12-15/h5-12,14,18,20H,13H2,1-4H3,(H,24,28)(H,25,26)/t18?,20-/m0/s1
InChIKeyOAJIEHQBPOCWTP-IJHRGXPZSA-N
XLogP2.31
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide (CID 135881302) is (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide is CC(C)[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)NCC(c1cccc(F)c1)N(C)C.
What is the InChIKey of (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
The InChIKey is OAJIEHQBPOCWTP-IJHRGXPZSA-N. The full InChI is InChI=1S/C22H27FN4O3S/c1-14(2)20(25-21-17-10-5-6-11-19(17)31(29,30)26-21)22(28)24-13-18(27(3)4)15-8-7-9-16(23)12-15/h5-12,14,18,20H,13H2,1-4H3,(H,24,28)(H,25,26)/t18?,20-/m0/s1.
What are the key properties of (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide?
(2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide has a molecular weight of 446.55 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-3-methylbutanamide is sourced from PubChem (CID 135881302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).