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

C21H25F2N3O4S2 — CID 157087051

IUPACN-[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
SMILESCC(C)(O)c1ncc(S(N)(=O)=NC(=O)Cc2c3c(c(OC(F)F)c4c2CCC4)CCC3)s1
InChIInChI=1S/C21H25F2N3O4S2/c1-21(2,28)19-25-10-17(31-19)32(24,29)26-16(27)9-15-11-5-3-7-13(11)18(30-20(22)23)14-8-4-6-12(14)15/h10,20,28H,3-9H2,1-2H3,(H2,24,26,27,29)
InChIKeyAEFDRWCWJXJFCM-UHFFFAOYSA-N
MW485.58 g/mol
LogP3.42
Rot. Bonds6

About 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

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 (PubChem CID 157087051) has the molecular formula C21H25F2N3O4S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID157087051
Molecular FormulaC21H25F2N3O4S2
Molecular Weight485.58 g/mol
Exact Mass485.13
IUPAC NameN-[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
SMILESCC(C)(O)c1ncc(S(N)(=O)=NC(=O)Cc2c3c(c(OC(F)F)c4c2CCC4)CCC3)s1
InChIInChI=1S/C21H25F2N3O4S2/c1-21(2,28)19-25-10-17(31-19)32(24,29)26-16(27)9-15-11-5-3-7-13(11)18(30-20(22)23)14-8-4-6-12(14)15/h10,20,28H,3-9H2,1-2H3,(H2,24,26,27,29)
InChIKeyAEFDRWCWJXJFCM-UHFFFAOYSA-N
XLogP3.42
TPSA114.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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-fluoro-2,6-dipropylphenyl)acetamide
CID 137459047
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-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-[8-(difluoromethyl)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide
CID 161279477
N-[amino-[4-(2-hydroxypropan-2-yl)thiophen-2-yl]-oxo-λ6-sulfanylidene]-2-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)acetamide
CID 159859678
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
1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-(1-fluoroethyl)-3-methyl-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
CID 167337029
N-[amino-[2-[2-hydroxy-1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-yl]-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-2-(4,4-dimethyl-2-azatricyclo[7.3.0.03,7]dodeca-1(9),2,7-trien-8-yl)acetamide
CID 167358976
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
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
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-(6-cyclopropyl-5-methyl-2,3-dihydro-1H-inden-4-yl)urea
CID 146610747

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-[8-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(O)c1ncc(S(N)(=O)=NC(=O)Cc2c3c(c(OC(F)F)c4c2CCC4)CCC3)s1.
What is the InChIKey of 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?
The InChIKey is AEFDRWCWJXJFCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O4S2/c1-21(2,28)19-25-10-17(31-19)32(24,29)26-16(27)9-15-11-5-3-7-13(11)18(30-20(22)23)14-8-4-6-12(14)15/h10,20,28H,3-9H2,1-2H3,(H2,24,26,27,29).
What are the key properties of 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?
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 has a molecular weight of 485.58 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-[8-(difluoromethoxy)-1,2,3,5,6,7-hexahydro-s-indacen-4-yl]acetamide is sourced from PubChem (CID 157087051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).