tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

C26H34N6O4S — CID 146012096

IUPACtert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCc1nc2ccc(NC3NN([C@]4(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC4)C4CCNC(=O)C34)cc2s1
InChIInChI=1S/C26H34N6O4S/c1-15-29-17-6-5-16(13-20(17)37-15)30-22-21-18(8-12-28-23(21)33)32(31-22)26(10-11-27)9-7-19(35-14-26)24(34)36-25(2,3)4/h5-6,13,18-19,21-22,30-31H,7-10,12,14H2,1-4H3,(H,28,33)/t18?,19-,21?,22?,26-/m0/s1
InChIKeyVUWXCSQJVWZZNT-YSJBRJGPSA-N
MW526.66 g/mol
LogP2.84
Rot. Bonds5

About tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate

tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (PubChem CID 146012096) has the molecular formula C26H34N6O4S and a molecular weight of 526.66 g/mol. Its IUPAC name is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
PubChem CID146012096
Molecular FormulaC26H34N6O4S
Molecular Weight526.66 g/mol
Exact Mass526.24
IUPAC Nametert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate
SMILESCc1nc2ccc(NC3NN([C@]4(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC4)C4CCNC(=O)C34)cc2s1
InChIInChI=1S/C26H34N6O4S/c1-15-29-17-6-5-16(13-20(17)37-15)30-22-21-18(8-12-28-23(21)33)32(31-22)26(10-11-27)9-7-19(35-14-26)24(34)36-25(2,3)4/h5-6,13,18-19,21-22,30-31H,7-10,12,14H2,1-4H3,(H,28,33)/t18?,19-,21?,22?,26-/m0/s1
InChIKeyVUWXCSQJVWZZNT-YSJBRJGPSA-N
XLogP2.84
TPSA128.61 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.66
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The IUPAC name of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate (CID 146012096) is tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is Cc1nc2ccc(NC3NN([C@]4(CC#N)CC[C@@H](C(=O)OC(C)(C)C)OC4)C4CCNC(=O)C34)cc2s1.
What is the InChIKey of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
The InChIKey is VUWXCSQJVWZZNT-YSJBRJGPSA-N. The full InChI is InChI=1S/C26H34N6O4S/c1-15-29-17-6-5-16(13-20(17)37-15)30-22-21-18(8-12-28-23(21)33)32(31-22)26(10-11-27)9-7-19(35-14-26)24(34)36-25(2,3)4/h5-6,13,18-19,21-22,30-31H,7-10,12,14H2,1-4H3,(H,28,33)/t18?,19-,21?,22?,26-/m0/s1.
What are the key properties of tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate?
tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate has a molecular weight of 526.66 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5S)-5-(cyanomethyl)-5-[3-[(2-methyl-1,3-benzothiazol-6-yl)amino]-4-oxo-3,3a,5,6,7,7a-hexahydro-2H-pyrazolo[4,3-c]pyridin-1-yl]oxane-2-carboxylate is sourced from PubChem (CID 146012096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).