tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate

C29H34N4O5S2 — CID 176658345

IUPACtert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate
SMILESCC(=O)Nc1nc(C)c(-c2ccc3c(c2)C2C(CCCN2C(=O)OC(C)(C)C)CN3S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C29H34N4O5S2/c1-18-26(39-27(30-18)31-19(2)34)20-13-14-24-23(16-20)25-21(10-9-15-32(25)28(35)38-29(3,4)5)17-33(24)40(36,37)22-11-7-6-8-12-22/h6-8,11-14,16,21,25H,9-10,15,17H2,1-5H3,(H,30,31,34)
InChIKeyXXLVPNDKMFRJMZ-UHFFFAOYSA-N
MW582.75 g/mol
LogP5.97
Rot. Bonds4

About tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate

tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate (PubChem CID 176658345) has the molecular formula C29H34N4O5S2 and a molecular weight of 582.75 g/mol. Its IUPAC name is tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate
PubChem CID176658345
Molecular FormulaC29H34N4O5S2
Molecular Weight582.75 g/mol
Exact Mass582.20
IUPAC Nametert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate
SMILESCC(=O)Nc1nc(C)c(-c2ccc3c(c2)C2C(CCCN2C(=O)OC(C)(C)C)CN3S(=O)(=O)c2ccccc2)s1
InChIInChI=1S/C29H34N4O5S2/c1-18-26(39-27(30-18)31-19(2)34)20-13-14-24-23(16-20)25-21(10-9-15-32(25)28(35)38-29(3,4)5)17-33(24)40(36,37)22-11-7-6-8-12-22/h6-8,11-14,16,21,25H,9-10,15,17H2,1-5H3,(H,30,31,34)
InChIKeyXXLVPNDKMFRJMZ-UHFFFAOYSA-N
XLogP5.97
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.75
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate?
The IUPAC name of tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate (CID 176658345) is tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate?
The canonical SMILES for tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate is CC(=O)Nc1nc(C)c(-c2ccc3c(c2)C2C(CCCN2C(=O)OC(C)(C)C)CN3S(=O)(=O)c2ccccc2)s1.
What is the InChIKey of tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate?
The InChIKey is XXLVPNDKMFRJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O5S2/c1-18-26(39-27(30-18)31-19(2)34)20-13-14-24-23(16-20)25-21(10-9-15-32(25)28(35)38-29(3,4)5)17-33(24)40(36,37)22-11-7-6-8-12-22/h6-8,11-14,16,21,25H,9-10,15,17H2,1-5H3,(H,30,31,34).
What are the key properties of tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate?
tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate has a molecular weight of 582.75 g/mol, XLogP of 5.97, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-6-(benzenesulfonyl)-2,3,4,4a,5,10b-hexahydrobenzo[h][1,6]naphthyridine-1-carboxylate is sourced from PubChem (CID 176658345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).