(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

C16H20FN3O3S2 — CID 18128653

IUPAC(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1nc(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)sc1C
InChIInChI=1S/C16H20FN3O3S2/c1-9(2)14(15(21)19-16-18-10(3)11(4)24-16)20-25(22,23)13-8-6-5-7-12(13)17/h5-9,14,20H,1-4H3,(H,18,19,21)/t14-/m0/s1
InChIKeyPYWKGIYCEUZHCL-AWEZNQCLSA-N
MW385.49 g/mol
LogP2.84
Rot. Bonds6

About (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide

(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 18128653) has the molecular formula C16H20FN3O3S2 and a molecular weight of 385.49 g/mol. Its IUPAC name is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID18128653
Molecular FormulaC16H20FN3O3S2
Molecular Weight385.49 g/mol
Exact Mass385.09
IUPAC Name(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide
SMILESCc1nc(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)sc1C
InChIInChI=1S/C16H20FN3O3S2/c1-9(2)14(15(21)19-16-18-10(3)11(4)24-16)20-25(22,23)13-8-6-5-7-12(13)17/h5-9,14,20H,1-4H3,(H,18,19,21)/t14-/m0/s1
InChIKeyPYWKGIYCEUZHCL-AWEZNQCLSA-N
XLogP2.84
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide (CID 18128653) is (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is Cc1nc(NC(=O)[C@@H](NS(=O)(=O)c2ccccc2F)C(C)C)sc1C.
What is the InChIKey of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is PYWKGIYCEUZHCL-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20FN3O3S2/c1-9(2)14(15(21)19-16-18-10(3)11(4)24-16)20-25(22,23)13-8-6-5-7-12(13)17/h5-9,14,20H,1-4H3,(H,18,19,21)/t14-/m0/s1.
What are the key properties of (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide?
(2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 385.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[(2-fluorophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 18128653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).