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

C19H24F3N5O3S2 — CID 146618170

IUPAC1-[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
SMILESCCc1c(CC(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1)CCC2
InChIInChI=1S/C19H24F3N5O3S2/c1-4-10-13(8-19(20,21)22)25-12-7-5-6-11(12)15(10)26-17(28)27-32(23,30)14-9-24-16(31-14)18(2,3)29/h9,29H,4-8H2,1-3H3,(H3,23,25,26,27,28,30)
InChIKeyZKXVBPLNOCZMMW-UHFFFAOYSA-N
MW491.56 g/mol
LogP3.85
Rot. Bonds5

About 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

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 (PubChem CID 146618170) has the molecular formula C19H24F3N5O3S2 and a molecular weight of 491.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID146618170
Molecular FormulaC19H24F3N5O3S2
Molecular Weight491.56 g/mol
Exact Mass491.13
IUPAC Name1-[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
SMILESCCc1c(CC(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1)CCC2
InChIInChI=1S/C19H24F3N5O3S2/c1-4-10-13(8-19(20,21)22)25-12-7-5-6-11(12)15(10)26-17(28)27-32(23,30)14-9-24-16(31-14)18(2,3)29/h9,29H,4-8H2,1-3H3,(H3,23,25,26,27,28,30)
InChIKeyZKXVBPLNOCZMMW-UHFFFAOYSA-N
XLogP3.85
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1c(CC(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1)CCC2.
What is the InChIKey of 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?
The InChIKey is ZKXVBPLNOCZMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O3S2/c1-4-10-13(8-19(20,21)22)25-12-7-5-6-11(12)15(10)26-17(28)27-32(23,30)14-9-24-16(31-14)18(2,3)29/h9,29H,4-8H2,1-3H3,(H3,23,25,26,27,28,30).
What are the key properties of 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?
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 has a molecular weight of 491.56 g/mol, XLogP of 3.85, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146618170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).