tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate

C20H32N4O3S — CID 147092186

IUPACtert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate
SMILES[H]/N=C(\C)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)sc1NC1CCCCC1
InChIInChI=1S/C20H32N4O3S/c1-13(21)15-12-16(28-18(15)24-14-8-6-5-7-9-14)17(25)22-10-11-23-19(26)27-20(2,3)4/h12,14,21,24H,5-11H2,1-4H3,(H,22,25)(H,23,26)/b21-13+
InChIKeyBJAPOWAXIRNVEV-FYJGNVAPSA-N
MW408.57 g/mol
LogP4.13
Rot. Bonds7

About tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate

tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate (PubChem CID 147092186) has the molecular formula C20H32N4O3S and a molecular weight of 408.57 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate
PubChem CID147092186
Molecular FormulaC20H32N4O3S
Molecular Weight408.57 g/mol
Exact Mass408.22
IUPAC Nametert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate
SMILES[H]/N=C(\C)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)sc1NC1CCCCC1
InChIInChI=1S/C20H32N4O3S/c1-13(21)15-12-16(28-18(15)24-14-8-6-5-7-9-14)17(25)22-10-11-23-19(26)27-20(2,3)4/h12,14,21,24H,5-11H2,1-4H3,(H,22,25)(H,23,26)/b21-13+
InChIKeyBJAPOWAXIRNVEV-FYJGNVAPSA-N
XLogP4.13
TPSA103.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate (CID 147092186) is tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate is [H]/N=C(\C)c1cc(C(=O)NCCNC(=O)OC(C)(C)C)sc1NC1CCCCC1.
What is the InChIKey of tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate?
The InChIKey is BJAPOWAXIRNVEV-FYJGNVAPSA-N. The full InChI is InChI=1S/C20H32N4O3S/c1-13(21)15-12-16(28-18(15)24-14-8-6-5-7-9-14)17(25)22-10-11-23-19(26)27-20(2,3)4/h12,14,21,24H,5-11H2,1-4H3,(H,22,25)(H,23,26)/b21-13+.
What are the key properties of tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate has a molecular weight of 408.57 g/mol, XLogP of 4.13, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[5-(cyclohexylamino)-4-ethanimidoylthiophene-2-carbonyl]amino]ethyl]carbamate is sourced from PubChem (CID 147092186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).