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

C17H20F3N5O4S2 — CID 146617475

IUPAC1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnc(C(C)(O)CO)s1)CCC2
InChIInChI=1S/C17H20F3N5O4S2/c1-8-12(9-4-3-5-10(9)23-13(8)17(18,19)20)24-15(27)25-31(21,29)11-6-22-14(30-11)16(2,28)7-26/h6,26,28H,3-5,7H2,1-2H3,(H3,21,23,24,25,27,29)
InChIKeyBGQXKTBKYRCQAI-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.49
Rot. Bonds4

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

1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146617475) has the molecular formula C17H20F3N5O4S2 and a molecular weight of 479.51 g/mol. Its IUPAC name is 1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.

Molecular Properties

Compound Name1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146617475
Molecular FormulaC17H20F3N5O4S2
Molecular Weight479.51 g/mol
Exact Mass479.09
IUPAC Name1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnc(C(C)(O)CO)s1)CCC2
InChIInChI=1S/C17H20F3N5O4S2/c1-8-12(9-4-3-5-10(9)23-13(8)17(18,19)20)24-15(27)25-31(21,29)11-6-22-14(30-11)16(2,28)7-26/h6,26,28H,3-5,7H2,1-2H3,(H3,21,23,24,25,27,29)
InChIKeyBGQXKTBKYRCQAI-UHFFFAOYSA-N
XLogP2.49
TPSA150.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The IUPAC name of 1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146617475) is 1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea.
What is the SMILES notation for 1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The canonical SMILES for 1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is Cc1c(C(F)(F)F)nc2c(c1NC(=O)N=S(N)(=O)c1cnc(C(C)(O)CO)s1)CCC2.
What is the InChIKey of 1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is BGQXKTBKYRCQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O4S2/c1-8-12(9-4-3-5-10(9)23-13(8)17(18,19)20)24-15(27)25-31(21,29)11-6-22-14(30-11)16(2,28)7-26/h6,26,28H,3-5,7H2,1-2H3,(H3,21,23,24,25,27,29).
What are the key properties of 1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 479.51 g/mol, XLogP of 2.49, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-(1,2-dihydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[3-methyl-2-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146617475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).