tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate

C29H39N7O5S — CID 137288661

IUPACtert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C#N)Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(C(C)(C)C)S3(=O)=O)CC1
InChIInChI=1S/C29H39N7O5S/c1-28(2,3)36-17-19-15-20(7-8-23(19)42(36,39)40)33-25(31)24-21(9-12-32-26(24)37)34-22(16-30)18-10-13-35(14-11-18)27(38)41-29(4,5)6/h7-9,12,15,18,22H,10-11,13-14,17H2,1-6H3,(H2,31,33)(H2,32,34,37)
InChIKeyQYKMWGMALMYOPW-UHFFFAOYSA-N
MW597.74 g/mol
LogP3.67
Rot. Bonds5

About tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate

tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate (PubChem CID 137288661) has the molecular formula C29H39N7O5S and a molecular weight of 597.74 g/mol. Its IUPAC name is tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate
PubChem CID137288661
Molecular FormulaC29H39N7O5S
Molecular Weight597.74 g/mol
Exact Mass597.27
IUPAC Nametert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(C#N)Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(C(C)(C)C)S3(=O)=O)CC1
InChIInChI=1S/C29H39N7O5S/c1-28(2,3)36-17-19-15-20(7-8-23(19)42(36,39)40)33-25(31)24-21(9-12-32-26(24)37)34-22(16-30)18-10-13-35(14-11-18)27(38)41-29(4,5)6/h7-9,12,15,18,22H,10-11,13-14,17H2,1-6H3,(H2,31,33)(H2,32,34,37)
InChIKeyQYKMWGMALMYOPW-UHFFFAOYSA-N
XLogP3.67
TPSA173.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.74
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate (CID 137288661) is tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(C#N)Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(C(C)(C)C)S3(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate?
The InChIKey is QYKMWGMALMYOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O5S/c1-28(2,3)36-17-19-15-20(7-8-23(19)42(36,39)40)33-25(31)24-21(9-12-32-26(24)37)34-22(16-30)18-10-13-35(14-11-18)27(38)41-29(4,5)6/h7-9,12,15,18,22H,10-11,13-14,17H2,1-6H3,(H2,31,33)(H2,32,34,37).
What are the key properties of tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate?
tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate has a molecular weight of 597.74 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[3-[N'-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-cyanomethyl]piperidine-1-carboxylate is sourced from PubChem (CID 137288661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).