N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide

C37H38ClN3O6SSi — CID 90295759

IUPACN-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](O[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38ClN3O6SSi/c1-37(2,3)49(26-10-6-4-7-11-26,27-12-8-5-9-13-27)47-25-18-19-40(34(42)21-25)24-14-15-28-30(20-24)45-23-29-31(46-36(44)41(28)29)22-39-35(43)32-16-17-33(38)48-32/h4-17,20,25,29,31H,18-19,21-23H2,1-3H3,(H,39,43)/t25-,29+,31+/m1/s1
InChIKeyBETIFVUVCWQRFW-IDTFQEBLSA-N
MW716.33 g/mol
LogP5.99
Rot. Bonds8

About N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide

N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide (PubChem CID 90295759) has the molecular formula C37H38ClN3O6SSi and a molecular weight of 716.33 g/mol. Its IUPAC name is N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
PubChem CID90295759
Molecular FormulaC37H38ClN3O6SSi
Molecular Weight716.33 g/mol
Exact Mass715.19
IUPAC NameN-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
SMILESCC(C)(C)[Si](O[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C37H38ClN3O6SSi/c1-37(2,3)49(26-10-6-4-7-11-26,27-12-8-5-9-13-27)47-25-18-19-40(34(42)21-25)24-14-15-28-30(20-24)45-23-29-31(46-36(44)41(28)29)22-39-35(43)32-16-17-33(38)48-32/h4-17,20,25,29,31H,18-19,21-23H2,1-3H3,(H,39,43)/t25-,29+,31+/m1/s1
InChIKeyBETIFVUVCWQRFW-IDTFQEBLSA-N
XLogP5.99
TPSA97.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.33
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide with MolForge

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Related Compounds

5-chloro-N-[[6-(4-methoxy-2-oxopiperidin-1-yl)-1-oxo-3,3a-dihydro-[1,3]oxazolo[4,3-b][1,3]benzoxazol-3-yl]methyl]thiophene-2-carboxamide
CID 130413912
5-chloro-N-[[1-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide
CID 123350505
N-[[(3S,3aS)-7-[4-(benzenesulfonyl)-2-oxopiperazin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 118519594
5-chloro-N-[[1-oxo-7-(7-oxo-1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]thiophene-2-carboxamide
CID 123895432
N-[[(3S,3aS)-1-oxo-8-(3-oxomorpholin-4-yl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[4,3-d][1,5]benzoxazepin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 91826230
N-[[7-[acetyl(methyl)amino]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 123278250
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-4-chloro-1-benzothiophene-2-carboxamide
CID 118519581
7-chloro-N-[[1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-1-benzothiophene-2-carboxamide
CID 123199036
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-6-chloro-1-benzothiophene-2-carboxamide
CID 118519580
N-[[(3S,3aS)-1-oxo-7-(3-oxomorpholin-4-yl)-3,3a,4,5-tetrahydro-[1,3]oxazolo[3,4-a]quinoxalin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 118713029
N-[[(3S,3aR)-4-methylidene-1-oxo-7-(2-oxo-1,3-oxazolidin-3-yl)-3,3a-dihydro-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 144669124
N-[[(5S)-3-[4-[3-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2-oxo-1,3-diazinan-1-yl]-3-methylphenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-5-chlorothiophene-2-carboxamide
CID 59586698

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
The IUPAC name of N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide (CID 90295759) is N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide.
What is the SMILES notation for N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
The canonical SMILES for N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide is CC(C)(C)[Si](O[C@@H]1CCN(c2ccc3c(c2)OC[C@H]2[C@H](CNC(=O)c4ccc(Cl)s4)OC(=O)N32)C(=O)C1)(c1ccccc1)c1ccccc1.
What is the InChIKey of N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
The InChIKey is BETIFVUVCWQRFW-IDTFQEBLSA-N. The full InChI is InChI=1S/C37H38ClN3O6SSi/c1-37(2,3)49(26-10-6-4-7-11-26,27-12-8-5-9-13-27)47-25-18-19-40(34(42)21-25)24-14-15-28-30(20-24)45-23-29-31(46-36(44)41(28)29)22-39-35(43)32-16-17-33(38)48-32/h4-17,20,25,29,31H,18-19,21-23H2,1-3H3,(H,39,43)/t25-,29+,31+/m1/s1.
What are the key properties of N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide?
N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide has a molecular weight of 716.33 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,3aS)-7-[(4R)-4-[tert-butyl(diphenyl)silyl]oxy-2-oxopiperidin-1-yl]-1-oxo-3a,4-dihydro-3H-[1,3]oxazolo[4,3-c][1,4]benzoxazin-3-yl]methyl]-5-chlorothiophene-2-carboxamide is sourced from PubChem (CID 90295759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).