N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide

C44H54N10O10S2 — CID 160833233

IUPACN-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide
SMILESCO[C@@H]1COc2c(S(=O)(=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)NC(C)=O)cnn2C1.CO[C@@H]1COc2c(S(=O)(=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)NC(C)=O)cnn2C1
InChIInChI=1S/2C22H27N5O5S/c2*1-13(28)25-33(30,19-10-23-27-11-16(31-2)12-32-21(19)27)26-22(29)24-20-17-7-3-5-14(17)9-15-6-4-8-18(15)20/h2*9-10,16H,3-8,11-12H2,1-2H3,(H2,24,25,26,28,29,30)/t2*16-,33?/m00/s1
InChIKeySHBQSEISEYFUCN-QXKMAYIFSA-N
MW947.11 g/mol
LogP4.76
Rot. Bonds8

About N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide

N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide (PubChem CID 160833233) has the molecular formula C44H54N10O10S2 and a molecular weight of 947.11 g/mol. Its IUPAC name is N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide.

Molecular Properties

Compound NameN-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide
PubChem CID160833233
Molecular FormulaC44H54N10O10S2
Molecular Weight947.11 g/mol
Exact Mass946.35
IUPAC NameN-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide
SMILESCO[C@@H]1COc2c(S(=O)(=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)NC(C)=O)cnn2C1.CO[C@@H]1COc2c(S(=O)(=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)NC(C)=O)cnn2C1
InChIInChI=1S/2C22H27N5O5S/c2*1-13(28)25-33(30,19-10-23-27-11-16(31-2)12-32-21(19)27)26-22(29)24-20-17-7-3-5-14(17)9-15-6-4-8-18(15)20/h2*9-10,16H,3-8,11-12H2,1-2H3,(H2,24,25,26,28,29,30)/t2*16-,33?/m00/s1
InChIKeySHBQSEISEYFUCN-QXKMAYIFSA-N
XLogP4.76
TPSA247.82 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500947.11
LogP ≤ 54.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide?
The IUPAC name of N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide (CID 160833233) is N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide.
What is the SMILES notation for N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide?
The canonical SMILES for N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide is CO[C@@H]1COc2c(S(=O)(=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)NC(C)=O)cnn2C1.CO[C@@H]1COc2c(S(=O)(=NC(=O)Nc3c4c(cc5c3CCC5)CCC4)NC(C)=O)cnn2C1.
What is the InChIKey of N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide?
The InChIKey is SHBQSEISEYFUCN-QXKMAYIFSA-N. The full InChI is InChI=1S/2C22H27N5O5S/c2*1-13(28)25-33(30,19-10-23-27-11-16(31-2)12-32-21(19)27)26-22(29)24-20-17-7-3-5-14(17)9-15-6-4-8-18(15)20/h2*9-10,16H,3-8,11-12H2,1-2H3,(H2,24,25,26,28,29,30)/t2*16-,33?/m00/s1.
What are the key properties of N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide?
N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide has a molecular weight of 947.11 g/mol, XLogP of 4.76, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[N-(1,2,3,5,6,7-hexahydro-s-indacen-4-ylcarbamoyl)-S-[(6S)-6-methoxy-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]oxazin-3-yl]sulfonimidoyl]acetamide is sourced from PubChem (CID 160833233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).