tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate

C23H26ClN5O6S — CID 122535441

IUPACtert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@@]2(CCOc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1(=O)=O
InChIInChI=1S/C23H26ClN5O6S/c1-22(2,3)35-21(31)27-20-28-23(13-36(32,33)29(20)4)9-10-34-18-8-6-15(11-16(18)23)26-19(30)17-7-5-14(24)12-25-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,30)(H,27,28,31)/t23-/m0/s1
InChIKeyFSJGTVPLDRFXAO-QHCPKHFHSA-N
MW536.01 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate

tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate (PubChem CID 122535441) has the molecular formula C23H26ClN5O6S and a molecular weight of 536.01 g/mol. Its IUPAC name is tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
PubChem CID122535441
Molecular FormulaC23H26ClN5O6S
Molecular Weight536.01 g/mol
Exact Mass535.13
IUPAC Nametert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate
SMILESCN1C(NC(=O)OC(C)(C)C)=N[C@@]2(CCOc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1(=O)=O
InChIInChI=1S/C23H26ClN5O6S/c1-22(2,3)35-21(31)27-20-28-23(13-36(32,33)29(20)4)9-10-34-18-8-6-15(11-16(18)23)26-19(30)17-7-5-14(24)12-25-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,30)(H,27,28,31)/t23-/m0/s1
InChIKeyFSJGTVPLDRFXAO-QHCPKHFHSA-N
XLogP3.12
TPSA139.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.01
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate (CID 122535441) is tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate is CN1C(NC(=O)OC(C)(C)C)=N[C@@]2(CCOc3ccc(NC(=O)c4ccc(Cl)cn4)cc32)CS1(=O)=O.
What is the InChIKey of tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate?
The InChIKey is FSJGTVPLDRFXAO-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H26ClN5O6S/c1-22(2,3)35-21(31)27-20-28-23(13-36(32,33)29(20)4)9-10-34-18-8-6-15(11-16(18)23)26-19(30)17-7-5-14(24)12-25-17/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,30)(H,27,28,31)/t23-/m0/s1.
What are the key properties of tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate?
tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate has a molecular weight of 536.01 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-6-[(5-chloropyridine-2-carbonyl)amino]-2'-methyl-1',1'-dioxospiro[2,3-dihydrochromene-4,5'-6H-1,2,4-thiadiazine]-3'-yl]carbamate is sourced from PubChem (CID 122535441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).