tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate

C20H28FN5O2S — CID 169363566

IUPACtert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate
SMILESCS/C(=N\c1c(F)cccc1NCC1CCN(C(=O)OC(C)(C)C)CC1)NC#N
InChIInChI=1S/C20H28FN5O2S/c1-20(2,3)28-19(27)26-10-8-14(9-11-26)12-23-16-7-5-6-15(21)17(16)25-18(29-4)24-13-22/h5-7,14,23H,8-12H2,1-4H3,(H,24,25)
InChIKeyYHKSHFADUBBKRB-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.31
Rot. Bonds4

About tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate (PubChem CID 169363566) has the molecular formula C20H28FN5O2S and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate
PubChem CID169363566
Molecular FormulaC20H28FN5O2S
Molecular Weight421.54 g/mol
Exact Mass421.19
IUPAC Nametert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate
SMILESCS/C(=N\c1c(F)cccc1NCC1CCN(C(=O)OC(C)(C)C)CC1)NC#N
InChIInChI=1S/C20H28FN5O2S/c1-20(2,3)28-19(27)26-10-8-14(9-11-26)12-23-16-7-5-6-15(21)17(16)25-18(29-4)24-13-22/h5-7,14,23H,8-12H2,1-4H3,(H,24,25)
InChIKeyYHKSHFADUBBKRB-UHFFFAOYSA-N
XLogP4.31
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluorophenoxy]piperidine-1-carboxylate
CID 169363558
tert-butyl 4-[(3-fluoro-2-formamidoanilino)methyl]piperidine-1-carboxylate
CID 168652361
tert-butyl 4-[4-[[(cyanoamino)-methylsulfanylmethylidene]amino]-2-methylphenoxy]piperidine-1-carboxylate
CID 169361349
tert-butyl 4-[(8λ4-selena-7,9-diazabicyclo[4.3.0]nona-1(6),2,4,7,8-pentaen-2-ylamino)methyl]piperidine-1-carboxylate
CID 113250379
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 4-[2-[(2-cyanoacetyl)amino]-3-fluoroanilino]piperidine-1-carboxylate
CID 168522530
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[(2-chloro-3-fluorophenyl)methyl]piperidine-1-carboxylate
CID 167313825
tert-butyl 4-[2-(2-fluorophenyl)ethyl]piperidine-1-carboxylate
CID 134385677
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
methyl N-cyano-N'-[2-fluoro-6-(2-methoxyethoxy)phenyl]carbamimidothioate
CID 169362760
2-fluoro-6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]benzoic acid
CID 59006330

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate (CID 169363566) is tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate is CS/C(=N\c1c(F)cccc1NCC1CCN(C(=O)OC(C)(C)C)CC1)NC#N.
What is the InChIKey of tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate?
The InChIKey is YHKSHFADUBBKRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O2S/c1-20(2,3)28-19(27)26-10-8-14(9-11-26)12-23-16-7-5-6-15(21)17(16)25-18(29-4)24-13-22/h5-7,14,23H,8-12H2,1-4H3,(H,24,25).
What are the key properties of tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[(cyanoamino)-methylsulfanylmethylidene]amino]-3-fluoroanilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 169363566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).