tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate

C15H23N3O3S — CID 107252829

IUPACtert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cc(C(N)=O)cs1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-7-5-4-6-17-9-12-8-11(10-22-12)13(16)19/h4-5,8,10,17H,6-7,9H2,1-3H3,(H2,16,19)(H,18,20)/b5-4+
InChIKeyNQARWICEDLCCLS-SNAWJCMRSA-N
MW325.43 g/mol
LogP2.02
Rot. Bonds7

About tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate

tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate (PubChem CID 107252829) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
PubChem CID107252829
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC Nametert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate
SMILESCC(C)(C)OC(=O)NC/C=C/CNCc1cc(C(N)=O)cs1
InChIInChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-7-5-4-6-17-9-12-8-11(10-22-12)13(16)19/h4-5,8,10,17H,6-7,9H2,1-3H3,(H2,16,19)(H,18,20)/b5-4+
InChIKeyNQARWICEDLCCLS-SNAWJCMRSA-N
XLogP2.02
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
CID 103801906
tert-butyl N-[(E)-4-(thiophen-2-ylmethylamino)but-2-enyl]carbamate
CID 107253094
5-[(3,3-dimethylbutylamino)methyl]thiophene-3-carboxamide
CID 115735473
tert-butyl N-[(E)-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]but-2-enyl]carbamate
CID 107252707
tert-butyl N-[2-[(4-carbamoylthiophen-2-yl)methylamino]cyclopropyl]carbamate
CID 107237714
2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]thiophen-2-yl]acetic acid
CID 169467331
tert-butyl N-[3-(4-carbamoylphenyl)prop-2-enyl]carbamate
CID 169467603
5-(butylaminomethyl)thiophene-3-carboxamide
CID 79606629
tert-butyl N-[(E)-4-(pyrimidin-5-ylmethylamino)but-2-enyl]carbamate
CID 107252697
5-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]thiophene-3-carboxamide
CID 79614227
5-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]butylamino]methyl]thiophene-3-carboxylic acid
CID 107246933
5-[(4,4,4-trifluorobutylamino)methyl]thiophene-3-carboxamide
CID 81463264

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate (CID 107252829) is tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C=C/CNCc1cc(C(N)=O)cs1.
What is the InChIKey of tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate?
The InChIKey is NQARWICEDLCCLS-SNAWJCMRSA-N. The full InChI is InChI=1S/C15H23N3O3S/c1-15(2,3)21-14(20)18-7-5-4-6-17-9-12-8-11(10-22-12)13(16)19/h4-5,8,10,17H,6-7,9H2,1-3H3,(H2,16,19)(H,18,20)/b5-4+.
What are the key properties of tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate?
tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate has a molecular weight of 325.43 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-4-[(4-carbamoylthiophen-2-yl)methylamino]but-2-enyl]carbamate is sourced from PubChem (CID 107252829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).