tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate

C20H25N3O4S — CID 108920560

IUPACtert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(26)21-11-10-17(24)22-13-14-6-8-15(9-7-14)23-18(25)16-5-4-12-28-16/h4-9,12H,10-11,13H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyYMMLPKVKTQNZQS-UHFFFAOYSA-N
MW403.50 g/mol
LogP3.53
Rot. Bonds7

About tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate (PubChem CID 108920560) has the molecular formula C20H25N3O4S and a molecular weight of 403.50 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate
PubChem CID108920560
Molecular FormulaC20H25N3O4S
Molecular Weight403.50 g/mol
Exact Mass403.16
IUPAC Nametert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)c2cccs2)cc1
InChIInChI=1S/C20H25N3O4S/c1-20(2,3)27-19(26)21-11-10-17(24)22-13-14-6-8-15(9-7-14)23-18(25)16-5-4-12-28-16/h4-9,12H,10-11,13H2,1-3H3,(H,21,26)(H,22,24)(H,23,25)
InChIKeyYMMLPKVKTQNZQS-UHFFFAOYSA-N
XLogP3.53
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[[4-[[3-(thiophene-2-carbonylamino)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 31516554
tert-butyl N-[3-[[4-[(3,5-dihydroxybenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920615
tert-butyl N-[3-oxo-3-[[4-(prop-2-enoylamino)phenyl]methylamino]propyl]carbamate
CID 108920722
tert-butyl N-[3-[[4-[[(E)-but-2-enoyl]amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920724
tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[3-[4-[[3-(4-methylphenyl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920578
tert-butyl N-[3-[4-[(naphthalene-1-carbonylamino)methyl]anilino]-3-oxopropyl]carbamate
CID 108920522
tert-butyl N-[3-oxo-3-[[4-(3-phenoxypropanoylamino)phenyl]methylamino]propyl]carbamate
CID 108920539
tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920619
tert-butyl N-[3-[4-[[3-(1,3-dioxoisoindol-2-yl)propanoylamino]methyl]anilino]-3-oxopropyl]carbamate
CID 108920470
tert-butyl N-[3-[[4-(hydroxycarbamoyl)phenyl]methylamino]-3-oxopropyl]carbamate
CID 122143651
tert-butyl N-[3-[[4-[(2-cyclopentylacetyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920684

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate (CID 108920560) is tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(NC(=O)c2cccs2)cc1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate?
The InChIKey is YMMLPKVKTQNZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O4S/c1-20(2,3)27-19(26)21-11-10-17(24)22-13-14-6-8-15(9-7-14)23-18(25)16-5-4-12-28-16/h4-9,12H,10-11,13H2,1-3H3,(H,21,26)(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate has a molecular weight of 403.50 g/mol, XLogP of 3.53, 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-oxo-3-[[4-(thiophene-2-carbonylamino)phenyl]methylamino]propyl]carbamate is sourced from PubChem (CID 108920560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).