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

C29H39N7O4S — CID 137288681

IUPACtert-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
SMILESCC(C)CN1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C29H39N7O4S/c1-19(2)17-36-18-20-16-21(6-7-23(20)41(36)39)33-25(31)24-22(8-13-32-26(24)37)34-29(9-12-30)10-14-35(15-11-29)27(38)40-28(3,4)5/h6-8,13,16,19H,9-11,14-15,17-18H2,1-5H3,(H2,31,33)(H2,32,34,37)
InChIKeyAIKWEBPWPMMOSR-UHFFFAOYSA-N
MW581.74 g/mol
LogP4.00
Rot. Bonds7

About 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

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 (PubChem CID 137288681) has the molecular formula C29H39N7O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID137288681
Molecular FormulaC29H39N7O4S
Molecular Weight581.74 g/mol
Exact Mass581.28
IUPAC Nametert-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
SMILESCC(C)CN1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)cc[nH]c3=O)ccc2S1=O
InChIInChI=1S/C29H39N7O4S/c1-19(2)17-36-18-20-16-21(6-7-23(20)41(36)39)33-25(31)24-22(8-13-32-26(24)37)34-29(9-12-30)10-14-35(15-11-29)27(38)40-28(3,4)5/h6-8,13,16,19H,9-11,14-15,17-18H2,1-5H3,(H2,31,33)(H2,32,34,37)
InChIKeyAIKWEBPWPMMOSR-UHFFFAOYSA-N
XLogP4.00
TPSA156.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[4-(pentafluoro-λ6-sulfanyl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 144712837
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 2-[6-[[amino-[4-[[1-(cyanomethyl)cyclopentyl]amino]-2-oxo-1H-pyridin-3-yl]methylidene]amino]-3-oxo-1H-isoindol-2-yl]-2-methylpropanoate
CID 137288529
methyl 4-(cyanomethyl)-4-[[3-[N'-(2-fluoro-4-pyridinyl)carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288649
tert-butyl 4-ethyl-4-[[2-oxo-3-[N'-[4-(1,1,1-trifluoro-2-hydroxypropan-2-yl)phenyl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 139304398
4-[[4-(cyanomethyl)-1-methylpiperidin-4-yl]amino]-N'-[4-(dimethylsulfamoyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137288562
tert-butyl 4-(cyanomethyl)-4-[3-[(2-ethyl-1-oxo-3H-1,2-benzothiazol-5-yl)amino]-4-oxo-5H-pyrazolo[4,3-c]pyridin-1-yl]piperidine-1-carboxylate
CID 137288635
4-(cyclohexylamino)-N'-[2-(2-methylpropyl)-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide;formonitrile
CID 144713176
tert-butyl 3-[5-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]-1,3-dihydroisoindol-2-yl]propanoate
CID 137281919
4-[[(1S)-2-cyanocyclohexyl]amino]-N'-[2-[(2S)-3-methylbutan-2-yl]-1,3-dihydroisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282069
acetylene;tert-butyl N-[[3-[[amino-[4-(cyclohexylamino)-2-oxo-1H-pyridin-3-yl]methylidene]amino]phenyl]methyl]carbamate;formonitrile
CID 144712778
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)CN1Cc2cc(/N=C(\N)c3c(NC4(CC#N)CCN(C(=O)OC(C)(C)C)CC4)cc[nH]c3=O)ccc2S1=O.
What is the InChIKey of 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?
The InChIKey is AIKWEBPWPMMOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4S/c1-19(2)17-36-18-20-16-21(6-7-23(20)41(36)39)33-25(31)24-22(8-13-32-26(24)37)34-29(9-12-30)10-14-35(15-11-29)27(38)40-28(3,4)5/h6-8,13,16,19H,9-11,14-15,17-18H2,1-5H3,(H2,31,33)(H2,32,34,37).
What are the key properties of 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?
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 has a molecular weight of 581.74 g/mol, XLogP of 4.00, 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-[[3-[N'-[2-(2-methylpropyl)-1-oxo-3H-1,2-benzothiazol-5-yl]carbamimidoyl]-2-oxo-1H-pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 137288681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).