1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

C21H27N5O4S — CID 146225624

IUPAC1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H27N5O4S/c1-25(2)15-11-26-20(30-12-15)18(10-22-26)31(28,29)24-21(27)23-19-16-7-3-5-13(16)9-14-6-4-8-17(14)19/h9-10,15H,3-8,11-12H2,1-2H3,(H2,23,24,27)/t15-/m0/s1
InChIKeyHWZVZTLJBBDWBR-HNNXBMFYSA-N
MW445.55 g/mol
LogP1.69
Rot. Bonds4

About 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea

1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (PubChem CID 146225624) has the molecular formula C21H27N5O4S and a molecular weight of 445.55 g/mol. Its IUPAC name is 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.

Molecular Properties

Compound Name1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
PubChem CID146225624
Molecular FormulaC21H27N5O4S
Molecular Weight445.55 g/mol
Exact Mass445.18
IUPAC Name1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
SMILESCN(C)[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1
InChIInChI=1S/C21H27N5O4S/c1-25(2)15-11-26-20(30-12-15)18(10-22-26)31(28,29)24-21(27)23-19-16-7-3-5-13(16)9-14-6-4-8-17(14)19/h9-10,15H,3-8,11-12H2,1-2H3,(H2,23,24,27)/t15-/m0/s1
InChIKeyHWZVZTLJBBDWBR-HNNXBMFYSA-N
XLogP1.69
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-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-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The IUPAC name of 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea (CID 146225624) is 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea.
What is the SMILES notation for 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The canonical SMILES for 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is CN(C)[C@@H]1COc2c(S(=O)(=O)NC(=O)Nc3c4c(cc5c3CCC5)CCC4)cnn2C1.
What is the InChIKey of 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
The InChIKey is HWZVZTLJBBDWBR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H27N5O4S/c1-25(2)15-11-26-20(30-12-15)18(10-22-26)31(28,29)24-21(27)23-19-16-7-3-5-13(16)9-14-6-4-8-17(14)19/h9-10,15H,3-8,11-12H2,1-2H3,(H2,23,24,27)/t15-/m0/s1.
What are the key properties of 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea?
1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea has a molecular weight of 445.55 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S)-6-(dimethylamino)-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonyl]-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea is sourced from PubChem (CID 146225624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).