1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

C19H25N5O3S2 — CID 146571541

IUPAC1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
SMILESCOC(C)(C)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)s1
InChIInChI=1S/C19H25N5O3S2/c1-19(2,27-3)17-21-10-15(28-17)29(20,26)24-18(25)23-16-11-6-4-8-13(11)22-14-9-5-7-12(14)16/h10H,4-9H2,1-3H3,(H3,20,22,23,24,25,26)
InChIKeyOJORLNVFEFHJAP-UHFFFAOYSA-N
MW435.58 g/mol
LogP3.33
Rot. Bonds4

About 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea

1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (PubChem CID 146571541) has the molecular formula C19H25N5O3S2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.

Molecular Properties

Compound Name1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
PubChem CID146571541
Molecular FormulaC19H25N5O3S2
Molecular Weight435.58 g/mol
Exact Mass435.14
IUPAC Name1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea
SMILESCOC(C)(C)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)s1
InChIInChI=1S/C19H25N5O3S2/c1-19(2,27-3)17-21-10-15(28-17)29(20,26)24-18(25)23-16-11-6-4-8-13(11)22-14-9-5-7-12(14)16/h10H,4-9H2,1-3H3,(H3,20,22,23,24,25,26)
InChIKeyOJORLNVFEFHJAP-UHFFFAOYSA-N
XLogP3.33
TPSA119.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.58
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The IUPAC name of 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea (CID 146571541) is 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea.
What is the SMILES notation for 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The canonical SMILES for 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is COC(C)(C)c1ncc(S(N)(=O)=NC(=O)Nc2c3c(nc4c2CCC4)CCC3)s1.
What is the InChIKey of 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
The InChIKey is OJORLNVFEFHJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O3S2/c1-19(2,27-3)17-21-10-15(28-17)29(20,26)24-18(25)23-16-11-6-4-8-13(11)22-14-9-5-7-12(14)16/h10H,4-9H2,1-3H3,(H3,20,22,23,24,25,26).
What are the key properties of 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea?
1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea has a molecular weight of 435.58 g/mol, XLogP of 3.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[2-(2-methoxypropan-2-yl)-1,3-thiazol-5-yl]-oxo-λ6-sulfanylidene]-3-(2-azatricyclo[7.3.0.03,7]dodeca-1,3(7),8-trien-8-yl)urea is sourced from PubChem (CID 146571541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).