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

C16H19F2N5O3S2 — CID 146617509

IUPAC1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2cc(C(F)F)nc3c2CCC3)s1
InChIInChI=1S/C16H19F2N5O3S2/c1-16(2,25)14-20-7-12(27-14)28(19,26)23-15(24)22-10-6-11(13(17)18)21-9-5-3-4-8(9)10/h6-7,13,25H,3-5H2,1-2H3,(H3,19,21,22,23,24,26)
InChIKeyJMVQNSYBVPDCTN-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.12
Rot. Bonds4

About 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-(difluoromethyl)-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-[2-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (PubChem CID 146617509) has the molecular formula C16H19F2N5O3S2 and a molecular weight of 431.49 g/mol. Its IUPAC name is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-(difluoromethyl)-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-[2-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
PubChem CID146617509
Molecular FormulaC16H19F2N5O3S2
Molecular Weight431.49 g/mol
Exact Mass431.09
IUPAC Name1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea
SMILESCC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2cc(C(F)F)nc3c2CCC3)s1
InChIInChI=1S/C16H19F2N5O3S2/c1-16(2,25)14-20-7-12(27-14)28(19,26)23-15(24)22-10-6-11(13(17)18)21-9-5-3-4-8(9)10/h6-7,13,25H,3-5H2,1-2H3,(H3,19,21,22,23,24,26)
InChIKeyJMVQNSYBVPDCTN-UHFFFAOYSA-N
XLogP3.12
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.12
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-[2-(difluoromethyl)-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-[2-(difluoromethyl)-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-[2-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea (CID 146617509) is 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-(difluoromethyl)-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-[2-(difluoromethyl)-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-[2-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is CC(C)(O)c1ncc(S(N)(=O)=NC(=O)Nc2cc(C(F)F)nc3c2CCC3)s1.
What is the InChIKey of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea?
The InChIKey is JMVQNSYBVPDCTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3S2/c1-16(2,25)14-20-7-12(27-14)28(19,26)23-15(24)22-10-6-11(13(17)18)21-9-5-3-4-8(9)10/h6-7,13,25H,3-5H2,1-2H3,(H3,19,21,22,23,24,26).
What are the key properties of 1-[amino-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-[2-(difluoromethyl)-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-[2-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea has a molecular weight of 431.49 g/mol, XLogP of 3.12, 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-[2-(difluoromethyl)-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]urea is sourced from PubChem (CID 146617509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).