tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate

C21H33N5O5S — CID 19377791

IUPACtert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
SMILESCCc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C21H33N5O5S/c1-6-13-11-16(17(32(5,29)30)12-15(13)18(27)25-19(22)23)26-9-7-14(8-10-26)24-20(28)31-21(2,3)4/h11-12,14H,6-10H2,1-5H3,(H,24,28)(H4,22,23,25,27)
InChIKeyMEIXHLRFZFISRK-UHFFFAOYSA-N
MW467.59 g/mol
LogP1.56
Rot. Bonds5

About tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate (PubChem CID 19377791) has the molecular formula C21H33N5O5S and a molecular weight of 467.59 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
PubChem CID19377791
Molecular FormulaC21H33N5O5S
Molecular Weight467.59 g/mol
Exact Mass467.22
IUPAC Nametert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
SMILESCCc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C21H33N5O5S/c1-6-13-11-16(17(32(5,29)30)12-15(13)18(27)25-19(22)23)26-9-7-14(8-10-26)24-20(28)31-21(2,3)4/h11-12,14H,6-10H2,1-5H3,(H,24,28)(H4,22,23,25,27)
InChIKeyMEIXHLRFZFISRK-UHFFFAOYSA-N
XLogP1.56
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.59
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate (CID 19377791) is tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate is CCc1cc(N2CCC(NC(=O)OC(C)(C)C)CC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate?
The InChIKey is MEIXHLRFZFISRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O5S/c1-6-13-11-16(17(32(5,29)30)12-15(13)18(27)25-19(22)23)26-9-7-14(8-10-26)24-20(28)31-21(2,3)4/h11-12,14H,6-10H2,1-5H3,(H,24,28)(H4,22,23,25,27).
What are the key properties of tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate has a molecular weight of 467.59 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 19377791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).