tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate

C22H28N2O3S — CID 60518663

IUPACtert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC(=O)c1sccc1-c1ccccc1)C1CC1
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)27-21(26)24(17-10-11-17)14-7-13-23-20(25)19-18(12-15-28-19)16-8-5-4-6-9-16/h4-6,8-9,12,15,17H,7,10-11,13-14H2,1-3H3,(H,23,25)
InChIKeyCPIRGMANDITDJL-UHFFFAOYSA-N
MW400.54 g/mol
LogP4.93
Rot. Bonds7

About tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate

tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate (PubChem CID 60518663) has the molecular formula C22H28N2O3S and a molecular weight of 400.54 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate
PubChem CID60518663
Molecular FormulaC22H28N2O3S
Molecular Weight400.54 g/mol
Exact Mass400.18
IUPAC Nametert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCNC(=O)c1sccc1-c1ccccc1)C1CC1
InChIInChI=1S/C22H28N2O3S/c1-22(2,3)27-21(26)24(17-10-11-17)14-7-13-23-20(25)19-18(12-15-28-19)16-8-5-4-6-9-16/h4-6,8-9,12,15,17H,7,10-11,13-14H2,1-3H3,(H,23,25)
InChIKeyCPIRGMANDITDJL-UHFFFAOYSA-N
XLogP4.93
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.54
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxy-2-methylpropyl)-3-phenylthiophene-2-carboxamide
CID 65110113
tert-butyl N-cyclopropyl-N-[3-[[4-fluoro-3-(methoxymethyl)-1-benzothiophene-2-carbonyl]amino]propyl]carbamate
CID 55868004
N-(4-phenoxybutyl)-3-phenylthiophene-2-carboxamide
CID 31671521
tert-butyl N-cyclopropyl-N-[3-(pyrazine-2-carbonylamino)propyl]carbamate
CID 47058851
tert-butyl N-cyclobutyl-N-(3-hydroxypropyl)carbamate
CID 22397314
N-(2-amino-2-ethylbutyl)-3-phenylthiophene-2-carboxamide
CID 119641993
N-(2-ethyl-2-hydroxybutyl)-3-phenylthiophene-2-carboxamide
CID 65112605
tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920
tert-butyl N-butyl-N-cyclopropylcarbamate
CID 63788161
N-(4-hydroxy-2,2-dimethylpentyl)-3-phenylthiophene-2-carboxamide
CID 111480141
tert-butyl N-[2-[1-(3-bromothiophen-2-yl)ethylamino]ethyl]-N-cyclopropylcarbamate
CID 107246317
tert-butyl N-cyclopropyl-N-[2-[[N'-methyl-N-(pyridin-2-ylmethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 110970222

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate (CID 60518663) is tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate is CC(C)(C)OC(=O)N(CCCNC(=O)c1sccc1-c1ccccc1)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate?
The InChIKey is CPIRGMANDITDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3S/c1-22(2,3)27-21(26)24(17-10-11-17)14-7-13-23-20(25)19-18(12-15-28-19)16-8-5-4-6-9-16/h4-6,8-9,12,15,17H,7,10-11,13-14H2,1-3H3,(H,23,25).
What are the key properties of tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate?
tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate has a molecular weight of 400.54 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[3-[(3-phenylthiophene-2-carbonyl)amino]propyl]carbamate is sourced from PubChem (CID 60518663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).