1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C20H25N5O4S — CID 165369648

IUPAC1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESC[C@@]1(CO)Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2O1
InChIInChI=1S/C20H25N5O4S/c1-20(11-26)10-25-18(29-20)16(9-22-25)30(21,28)24-19(27)23-17-14-6-2-4-12(14)8-13-5-3-7-15(13)17/h8-9,26H,2-7,10-11H2,1H3,(H3,21,23,24,27,28)/t20-,30?/m0/s1
InChIKeyQWNNBZIREQRSJA-JGZNSJETSA-N
MW431.52 g/mol
LogP1.94
Rot. Bonds3

About 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 165369648) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID165369648
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Name1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESC[C@@]1(CO)Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2O1
InChIInChI=1S/C20H25N5O4S/c1-20(11-26)10-25-18(29-20)16(9-22-25)30(21,28)24-19(27)23-17-14-6-2-4-12(14)8-13-5-3-7-15(13)17/h8-9,26H,2-7,10-11H2,1H3,(H3,21,23,24,27,28)/t20-,30?/m0/s1
InChIKeyQWNNBZIREQRSJA-JGZNSJETSA-N
XLogP1.94
TPSA131.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 165369648) is 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is C[C@@]1(CO)Cn2ncc(S(N)(=O)=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)c2O1.
What is the InChIKey of 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is QWNNBZIREQRSJA-JGZNSJETSA-N. The full InChI is InChI=1S/C20H25N5O4S/c1-20(11-26)10-25-18(29-20)16(9-22-25)30(21,28)24-19(27)23-17-14-6-2-4-12(14)8-13-5-3-7-15(13)17/h8-9,26H,2-7,10-11H2,1H3,(H3,21,23,24,27,28)/t20-,30?/m0/s1.
What are the key properties of 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 431.52 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[amino-[(2S)-2-(hydroxymethyl)-2-methyl-3H-pyrazolo[5,1-b][1,3]oxazol-7-yl]-oxo-λ6-sulfanylidene]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 165369648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).