1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea

C18H22F3N5O3S2 — CID 146618123

IUPAC1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1)CCC2
InChIInChI=1S/C18H22F3N5O3S2/c1-4-9-13(10-6-5-7-11(10)24-14(9)18(19,20)21)25-16(27)26-31(22,29)12-8-23-15(30-12)17(2,3)28/h8,28H,4-7H2,1-3H3,(H3,22,24,25,26,27,29)
InChIKeyCDUKMLKBKBRGHT-UHFFFAOYSA-N
MW477.53 g/mol
LogP3.77
Rot. Bonds4

About 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146618123) has the molecular formula C18H22F3N5O3S2 and a molecular weight of 477.53 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-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146618123
Molecular FormulaC18H22F3N5O3S2
Molecular Weight477.53 g/mol
Exact Mass477.11
IUPAC Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCCc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnc(C(C)(C)O)s1)CCC2
InChIInChI=1S/C18H22F3N5O3S2/c1-4-9-13(10-6-5-7-11(10)24-14(9)18(19,20)21)25-16(27)26-31(22,29)12-8-23-15(30-12)17(2,3)28/h8,28H,4-7H2,1-3H3,(H3,22,24,25,26,27,29)
InChIKeyCDUKMLKBKBRGHT-UHFFFAOYSA-N
XLogP3.77
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146618123) is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-ethyl-2-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is CCc1c(C(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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is CDUKMLKBKBRGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5O3S2/c1-4-9-13(10-6-5-7-11(10)24-14(9)18(19,20)21)25-16(27)26-31(22,29)12-8-23-15(30-12)17(2,3)28/h8,28H,4-7H2,1-3H3,(H3,22,24,25,26,27,29).
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-(trifluoromethyl)-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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 477.53 g/mol, XLogP of 3.77, 4 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-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146618123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).