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

C19H29N5O5S — CID 19377799

IUPACtert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C(=O)N=C(N)N)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C19H29N5O5S/c1-19(2,3)29-18(26)22-13-7-9-24(10-8-13)14-11-12(16(25)23-17(20)21)5-6-15(14)30(4,27)28/h5-6,11,13H,7-10H2,1-4H3,(H,22,26)(H4,20,21,23,25)
InChIKeyWISRLFXNHAKIAQ-UHFFFAOYSA-N
MW439.54 g/mol
LogP1.00
Rot. Bonds4

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

tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate (PubChem CID 19377799) has the molecular formula C19H29N5O5S and a molecular weight of 439.54 g/mol. Its IUPAC name is tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
PubChem CID19377799
Molecular FormulaC19H29N5O5S
Molecular Weight439.54 g/mol
Exact Mass439.19
IUPAC Nametert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2cc(C(=O)N=C(N)N)ccc2S(C)(=O)=O)CC1
InChIInChI=1S/C19H29N5O5S/c1-19(2,3)29-18(26)22-13-7-9-24(10-8-13)14-11-12(16(25)23-17(20)21)5-6-15(14)30(4,27)28/h5-6,11,13H,7-10H2,1-4H3,(H,22,26)(H4,20,21,23,25)
InChIKeyWISRLFXNHAKIAQ-UHFFFAOYSA-N
XLogP1.00
TPSA157.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.00
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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Related Compounds

tert-butyl N-[1-[2-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377830
tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-3-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377814
tert-butyl N-[1-[4-(diaminomethylidenecarbamoyl)-5-ethyl-2-methylsulfonylphenyl]piperidin-4-yl]carbamate
CID 19377791
tert-butyl N-[1-[2-(2-chlorophenoxy)-5-(diaminomethylidenecarbamoyl)phenyl]piperidin-4-yl]carbamate
CID 19377808
tert-butyl N-[1-(4-amino-2-methylphenyl)piperidin-4-yl]carbamate
CID 142621531
tert-butyl N-[1-(2-pyrrolidin-1-ylphenyl)piperidin-4-yl]carbamate
CID 168513935
methyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-2-methylsulfonylbenzoate
CID 19377890
ethyl 3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-4-(trifluoromethyl)benzoate
CID 156760935
tert-butyl N-[1-[2-(aminomethyl)phenyl]piperidin-4-yl]carbamate
CID 67417632
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
tert-butyl N-[1-(3-amino-4-pyridinyl)piperidin-4-yl]carbamate
CID 59332173
4-(4-aminopiperidin-1-yl)-2-chloro-N-(diaminomethylidene)-5-methylsulfonylbenzamide
CID 10523414

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate (CID 19377799) is tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2cc(C(=O)N=C(N)N)ccc2S(C)(=O)=O)CC1.
What is the InChIKey of tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate?
The InChIKey is WISRLFXNHAKIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O5S/c1-19(2,3)29-18(26)22-13-7-9-24(10-8-13)14-11-12(16(25)23-17(20)21)5-6-15(14)30(4,27)28/h5-6,11,13H,7-10H2,1-4H3,(H,22,26)(H4,20,21,23,25).
What are the key properties of tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate has a molecular weight of 439.54 g/mol, XLogP of 1.00, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[5-(diaminomethylidenecarbamoyl)-2-methylsulfonylphenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 19377799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).