tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C29H37N7O5S — CID 146011746

IUPACtert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc4c(c3)CN(C(C)(C)C)S4(=O)=O)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C29H37N7O5S/c1-27(2,3)35-18-19-17-20(7-8-22(19)42(35,39)40)32-24-23-21(9-14-31-25(23)37)36(33-24)29(10-13-30)11-15-34(16-12-29)26(38)41-28(4,5)6/h7-9,14,17,23H,10-12,15-16,18H2,1-6H3,(H,32,33)
InChIKeyDQPSHVPORVTZFD-UHFFFAOYSA-N
MW595.73 g/mol
LogP3.63
Rot. Bonds3

About tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 146011746) has the molecular formula C29H37N7O5S and a molecular weight of 595.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
PubChem CID146011746
Molecular FormulaC29H37N7O5S
Molecular Weight595.73 g/mol
Exact Mass595.26
IUPAC Nametert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc4c(c3)CN(C(C)(C)C)S4(=O)=O)C3C(=O)N=CC=C32)CC1
InChIInChI=1S/C29H37N7O5S/c1-27(2,3)35-18-19-17-20(7-8-22(19)42(35,39)40)32-24-23-21(9-14-31-25(23)37)36(33-24)29(10-13-30)11-15-34(16-12-29)26(38)41-28(4,5)6/h7-9,14,17,23H,10-12,15-16,18H2,1-6H3,(H,32,33)
InChIKeyDQPSHVPORVTZFD-UHFFFAOYSA-N
XLogP3.63
TPSA147.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.73
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 146011746) is tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(N2N/C(=N\c3ccc4c(c3)CN(C(C)(C)C)S4(=O)=O)C3C(=O)N=CC=C32)CC1.
What is the InChIKey of tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
The InChIKey is DQPSHVPORVTZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O5S/c1-27(2,3)35-18-19-17-20(7-8-22(19)42(35,39)40)32-24-23-21(9-14-31-25(23)37)36(33-24)29(10-13-30)11-15-34(16-12-29)26(38)41-28(4,5)6/h7-9,14,17,23H,10-12,15-16,18H2,1-6H3,(H,32,33).
What are the key properties of tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?
tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 595.73 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)imino]-4-oxo-2,3a-dihydropyrazolo[4,3-c]pyridin-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 146011746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).