tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate

C14H23N3O3S — CID 103801906

IUPACtert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1cc(C(N)=O)cs1
InChIInChI=1S/C14H23N3O3S/c1-14(2,3)20-13(19)17-6-4-5-16-8-11-7-10(9-21-11)12(15)18/h7,9,16H,4-6,8H2,1-3H3,(H2,15,18)(H,17,19)
InChIKeyDYWJTXHYCHTFAJ-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.85
Rot. Bonds7

About tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate

tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate (PubChem CID 103801906) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
PubChem CID103801906
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nametert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNCc1cc(C(N)=O)cs1
InChIInChI=1S/C14H23N3O3S/c1-14(2,3)20-13(19)17-6-4-5-16-8-11-7-10(9-21-11)12(15)18/h7,9,16H,4-6,8H2,1-3H3,(H2,15,18)(H,17,19)
InChIKeyDYWJTXHYCHTFAJ-UHFFFAOYSA-N
XLogP1.85
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-ethylhexyl)-2-thiophenecarboxamide
CID 2915198
tert-butyl N-{2-[(2-thienylcarbonyl)amino]ethyl}carbamate
CID 2796306
tert-butyl 4-{[(2-thienylcarbonyl)amino]methyl}tetrahydro-1(2H)-pyridinecarboxylate
CID 2810469
N-[2-(dimethylamino)ethyl]-5-ethyl-3-thiophenecarboxamide
CID 1247079
Ethyl 4-(thiophene-2-carbonylamino)piperidine-1-carboxylate
CID 2815503
Silthiofam-des(trimethylsilyl)
CID 84557985
N-[2-(3-methylbutylamino)-2-oxoethyl]thiophene-2-carboxamide
CID 4104414
4-[(Diethylamino)methyl]-2-thiophenecarboxamide
CID 804148
5-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]thiophene-3-carboxamide
CID 2225281
2,2,5,5-tetramethyl-N-[3-(thiophene-2-carbonylamino)propyl]-1H-pyrrole-3-carboxamide
CID 14306890
tert-butyl N-[3-[(5-phenylthiophene-2-carbonyl)amino]propyl]carbamate
CID 177335630
N-isopentyl-2-thiophenecarboxamide
CID 835970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate (CID 103801906) is tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNCc1cc(C(N)=O)cs1.
What is the InChIKey of tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate?
The InChIKey is DYWJTXHYCHTFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-14(2,3)20-13(19)17-6-4-5-16-8-11-7-10(9-21-11)12(15)18/h7,9,16H,4-6,8H2,1-3H3,(H2,15,18)(H,17,19).
What are the key properties of tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate?
tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate has a molecular weight of 313.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(4-carbamoylthiophen-2-yl)methylamino]propyl]carbamate is sourced from PubChem (CID 103801906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).