tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate

C29H33BrN6O6S — CID 164563060

IUPACtert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
SMILESCc1nc([C@@H]2OC3COC(c4ccccc4)O[C@@H]3C(NNC(=O)OC(C)(C)C)C2O)n(-c2cc3sc(C)nc3cc2Br)n1
InChIInChI=1S/C29H33BrN6O6S/c1-14-31-26(36(35-14)19-12-21-18(11-17(19)30)32-15(2)43-21)25-23(37)22(33-34-28(38)42-29(3,4)5)24-20(40-25)13-39-27(41-24)16-9-7-6-8-10-16/h6-12,20,22-25,27,33,37H,13H2,1-5H3,(H,34,38)/t20?,22?,23?,24-,25+,27?/m0/s1
InChIKeyFOILZAWWXIVLAK-KLYIGPJVSA-N
MW673.59 g/mol
LogP4.57
Rot. Bonds5

About tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate

tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate (PubChem CID 164563060) has the molecular formula C29H33BrN6O6S and a molecular weight of 673.59 g/mol. Its IUPAC name is tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
PubChem CID164563060
Molecular FormulaC29H33BrN6O6S
Molecular Weight673.59 g/mol
Exact Mass672.14
IUPAC Nametert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
SMILESCc1nc([C@@H]2OC3COC(c4ccccc4)O[C@@H]3C(NNC(=O)OC(C)(C)C)C2O)n(-c2cc3sc(C)nc3cc2Br)n1
InChIInChI=1S/C29H33BrN6O6S/c1-14-31-26(36(35-14)19-12-21-18(11-17(19)30)32-15(2)43-21)25-23(37)22(33-34-28(38)42-29(3,4)5)24-20(40-25)13-39-27(41-24)16-9-7-6-8-10-16/h6-12,20,22-25,27,33,37H,13H2,1-5H3,(H,34,38)/t20?,22?,23?,24-,25+,27?/m0/s1
InChIKeyFOILZAWWXIVLAK-KLYIGPJVSA-N
XLogP4.57
TPSA141.88 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.59
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate with MolForge

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Related Compounds

tert-butyl N-[[7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 167154148
tert-butyl N-[[(6S,8aR)-7-hydroxy-6-[5-methyl-2-[5-methyl-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate
CID 168949861
(4aR,6S,7R,8R,8aR)-8-amino-6-[2-(4-fluoro-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175500978
methyl 5-[(6S,8aR)-7-(methoxymethoxy)-8-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-1-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazole-3-carboxylate
CID 168949708
(6S,8aR)-6-[2-(2,5-dibromo-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174020467
2-[5-[(6S,8aR)-8-amino-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-3-methyl-1,2,4-triazol-1-yl]-4-bromobenzonitrile
CID 164563084
(6S,8aR)-6-[2-(5-chloro-2-cyclopropyl-3-pyridinyl)-5-methyl-1,2,4-triazol-3-yl]-8-methyl-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174020453
6-[2-(2,5-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-8-[4-(3,4,5-trifluorophenyl)triazol-1-yl]-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 138516864
(6S,8aR)-8-azido-6-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 174084573
5-[(4aR,6R,8R,8aR)-8-[amino-[(Z)-2-amino-2-(3-fluorophenyl)ethenyl]amino]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-yl]-N-methyl-1-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazole-3-carboxamide
CID 163938144
(6S,8aR)-8-[4-(4-chloro-1,3-thiazol-2-yl)triazol-1-yl]-6-[5-methyl-4-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 155573188
(8aR)-8-[4-(4-chloro-3,5-difluorophenyl)triazol-1-yl]-6-[2-[5-chloro-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 175183334

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate (CID 164563060) is tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate is Cc1nc([C@@H]2OC3COC(c4ccccc4)O[C@@H]3C(NNC(=O)OC(C)(C)C)C2O)n(-c2cc3sc(C)nc3cc2Br)n1.
What is the InChIKey of tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate?
The InChIKey is FOILZAWWXIVLAK-KLYIGPJVSA-N. The full InChI is InChI=1S/C29H33BrN6O6S/c1-14-31-26(36(35-14)19-12-21-18(11-17(19)30)32-15(2)43-21)25-23(37)22(33-34-28(38)42-29(3,4)5)24-20(40-25)13-39-27(41-24)16-9-7-6-8-10-16/h6-12,20,22-25,27,33,37H,13H2,1-5H3,(H,34,38)/t20?,22?,23?,24-,25+,27?/m0/s1.
What are the key properties of tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate?
tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate has a molecular weight of 673.59 g/mol, XLogP of 4.57, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(6S,8aR)-6-[2-(5-bromo-2-methyl-1,3-benzothiazol-6-yl)-5-methyl-1,2,4-triazol-3-yl]-7-hydroxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-yl]amino]carbamate is sourced from PubChem (CID 164563060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).