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

C27H33F3N6O4S — CID 135161955

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2CNc2ccc3c(c2)CN(CC(F)(F)F)S3=O)CC1
InChIInChI=1S/C27H33F3N6O4S/c1-25(2,3)40-24(38)35-12-8-26(7-10-31,9-13-35)34-21-6-11-32-23(37)20(21)15-33-19-4-5-22-18(14-19)16-36(41(22)39)17-27(28,29)30/h4-6,11,14,33H,7-9,12-13,15-17H2,1-3H3,(H2,32,34,37)
InChIKeyRWSDLCUNWKHPMP-UHFFFAOYSA-N
MW594.66 g/mol
LogP4.48
Rot. Bonds7

About 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

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 (PubChem CID 135161955) has the molecular formula C27H33F3N6O4S and a molecular weight of 594.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID135161955
Molecular FormulaC27H33F3N6O4S
Molecular Weight594.66 g/mol
Exact Mass594.22
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2CNc2ccc3c(c2)CN(CC(F)(F)F)S3=O)CC1
InChIInChI=1S/C27H33F3N6O4S/c1-25(2,3)40-24(38)35-12-8-26(7-10-31,9-13-35)34-21-6-11-32-23(37)20(21)15-33-19-4-5-22-18(14-19)16-36(41(22)39)17-27(28,29)30/h4-6,11,14,33H,7-9,12-13,15-17H2,1-3H3,(H2,32,34,37)
InChIKeyRWSDLCUNWKHPMP-UHFFFAOYSA-N
XLogP4.48
TPSA130.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.66
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
4-amino-3-methyl-1H-pyridin-2-one;tert-butyl 4-(cyanomethyl)piperidine-1-carboxylate;ethene;N-methyl-1-oxo-2-(2,2,2-trifluoroethyl)-3H-1,2-benzothiazol-5-amine
CID 144712874
methyl 4-(cyanomethyl)-4-[[3-[N'-(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288508
methyl 4-[[3-[N'-(2-tert-butyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]-4-(cyanomethyl)piperidine-1-carboxylate
CID 137288527
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(cyclopropylmethyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288573
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(2-methyl-3H-1,2-benzothiazol-5-yl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288596
methyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288617
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
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288681
[amino-[4-[[4-(cyanomethyl)-1-methoxycarbonylpiperidin-4-yl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]-(2-tert-butyl-1,1-dioxo-3H-1,2-benzothiazol-5-yl)azanium
CID 144712863
tert-butyl 4-(cyanomethyl)-4-[[3-[N'-(4-dimethylsulfinamoyl-3-methylphenyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 144712906

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC(CC#N)(Nc2cc[nH]c(=O)c2CNc2ccc3c(c2)CN(CC(F)(F)F)S3=O)CC1.
What is the InChIKey of 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?
The InChIKey is RWSDLCUNWKHPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33F3N6O4S/c1-25(2,3)40-24(38)35-12-8-26(7-10-31,9-13-35)34-21-6-11-32-23(37)20(21)15-33-19-4-5-22-18(14-19)16-36(41(22)39)17-27(28,29)30/h4-6,11,14,33H,7-9,12-13,15-17H2,1-3H3,(H2,32,34,37).
What are the key properties of 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?
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 has a molecular weight of 594.66 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 135161955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).