N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide

C20H28FN3O3S2 — CID 137459047

IUPACN-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide
SMILESCCCc1cc(F)cc(CCC)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C20H28FN3O3S2/c1-5-7-13-9-15(21)10-14(8-6-2)16(13)11-17(25)24-29(22,27)18-12-23-19(28-18)20(3,4)26/h9-10,12,26H,5-8,11H2,1-4H3,(H2,22,24,25,27)
InChIKeyVBJLSQDBYNKFOZ-UHFFFAOYSA-N
MW441.59 g/mol
LogP3.88
Rot. Bonds8

About N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide (PubChem CID 137459047) has the molecular formula C20H28FN3O3S2 and a molecular weight of 441.59 g/mol. Its IUPAC name is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide.

Molecular Properties

Compound NameN-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide
PubChem CID137459047
Molecular FormulaC20H28FN3O3S2
Molecular Weight441.59 g/mol
Exact Mass441.16
IUPAC NameN-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide
SMILESCCCc1cc(F)cc(CCC)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1
InChIInChI=1S/C20H28FN3O3S2/c1-5-7-13-9-15(21)10-14(8-6-2)16(13)11-17(25)24-29(22,27)18-12-23-19(28-18)20(3,4)26/h9-10,12,26H,5-8,11H2,1-4H3,(H2,22,24,25,27)
InChIKeyVBJLSQDBYNKFOZ-UHFFFAOYSA-N
XLogP3.88
TPSA105.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[4-cyano-2,6-di(propan-2-yl)phenyl]acetamide
CID 158966088
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(2-tricyclo[6.3.0.03,6]undeca-1,3(6),7-trienyl)acetamide
CID 146570552
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-chloro-6-cyclopropyl-3-fluoro-2-propan-2-ylphenyl)acetamide
CID 137459238
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide
CID 157087051
N-[amino-(2-tert-butyl-1,3-thiazol-5-yl)-oxo-λ6-sulfanylidene]-2-[4-(cyclopentyloxymethyl)-2,6-di(propan-2-yl)phenyl]acetamide
CID 166008835
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-tricyclo[6.2.0.03,6]deca-1(8),2,6-trienyl)urea
CID 137453275
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(methylideneamino)-2,6-di(propan-2-yl)phenyl]urea
CID 146611456
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(6-propan-2-yl-2,3-dihydro-1H-inden-5-yl)urea
CID 146610641
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[4-(difluoromethoxy)-2-methyl-6-propan-2-ylphenyl]urea
CID 146610605
N-[[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-methyl-oxo-λ6-sulfanylidene]acetamide
CID 146611533
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2,4-di(propan-2-yl)-3-pyridinyl]urea
CID 146618112
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(2,2,2-trifluoroethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 146618170

Frequently Asked Questions

What is the IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide?
The IUPAC name of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide (CID 137459047) is N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide.
What is the SMILES notation for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide?
The canonical SMILES for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide is CCCc1cc(F)cc(CCC)c1CC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1.
What is the InChIKey of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide?
The InChIKey is VBJLSQDBYNKFOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O3S2/c1-5-7-13-9-15(21)10-14(8-6-2)16(13)11-17(25)24-29(22,27)18-12-23-19(28-18)20(3,4)26/h9-10,12,26H,5-8,11H2,1-4H3,(H2,22,24,25,27).
What are the key properties of N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide?
N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide has a molecular weight of 441.59 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4-fluoro-2,6-dipropylphenyl)acetamide is sourced from PubChem (CID 137459047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).