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

C27H32F3N7O5S — CID 137288514

IUPACtert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(F)(F)F)S3(=O)=O)CC1
InChIInChI=1S/C27H32F3N7O5S/c1-25(2,3)42-24(39)36-12-8-26(7-10-31,9-13-36)35-19-6-11-33-23(38)21(19)22(32)34-18-4-5-20-17(14-18)15-37(43(20,40)41)16-27(28,29)30/h4-6,11,14H,7-9,12-13,15-16H2,1-3H3,(H2,32,34)(H2,33,35,38)
InChIKeyFZHHGRGTRMTJJS-UHFFFAOYSA-N
MW623.66 g/mol
LogP3.57
Rot. Bonds6

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

tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 137288514) has the molecular formula C27H32F3N7O5S and a molecular weight of 623.66 g/mol. Its IUPAC name is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID137288514
Molecular FormulaC27H32F3N7O5S
Molecular Weight623.66 g/mol
Exact Mass623.21
IUPAC Nametert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(F)(F)F)S3(=O)=O)CC1
InChIInChI=1S/C27H32F3N7O5S/c1-25(2,3)42-24(39)36-12-8-26(7-10-31,9-13-36)35-19-6-11-33-23(38)21(19)22(32)34-18-4-5-20-17(14-18)15-37(43(20,40)41)16-27(28,29)30/h4-6,11,14H,7-9,12-13,15-16H2,1-3H3,(H2,32,34)(H2,33,35,38)
InChIKeyFZHHGRGTRMTJJS-UHFFFAOYSA-N
XLogP3.57
TPSA173.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.66
LogP ≤ 53.57
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'}

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

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Related Compounds

US9957264, Example 5-9
CID 146011732
US9957264, Example 5-22
CID 146011745
US9957264, Example 5-24
CID 146011747
US9957264, Example 5-25
CID 146011748
US9957264, Example 5-6
CID 146011729
US9957264, Example 5-23
CID 146011746
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[[[1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]amino]methyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 135161955
4-[[(1S,2S)-2-cyanocyclohexyl]amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1,1-dioxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282226
4-(cyclohexylamino)-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-1,2-benzothiazol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282227
N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)-4-[[4-(cyanomethyl)-1-(2,2-difluoropropanoyl)piperidin-4-yl]amino]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288509
4-[[4-(cyanomethyl)-1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288638
4-[[4-(cyanomethyl)-1-[1-(2,6-difluorophenyl)ethyl]piperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate (CID 137288514) is tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2/C(N)=N/c2ccc3c(c2)CN(CC(F)(F)F)S3(=O)=O)CC1.
What is the InChIKey of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is FZHHGRGTRMTJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N7O5S/c1-25(2,3)42-24(39)36-12-8-26(7-10-31,9-13-36)35-19-6-11-33-23(38)21(19)22(32)34-18-4-5-20-17(14-18)15-37(43(20,40)41)16-27(28,29)30/h4-6,11,14H,7-9,12-13,15-16H2,1-3H3,(H2,32,34)(H2,33,35,38).
What are the key properties of tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 623.66 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[1,1-dioxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).