tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate

C19H29N3O3S — CID 47059291

IUPACtert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-19(2,3)25-18(24)20-9-8-17(23)21-14-15-4-6-16(7-5-15)22-10-12-26-13-11-22/h4-7H,8-14H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyNKFBNEVJQGIZLA-UHFFFAOYSA-N
MW379.53 g/mol
LogP2.77
Rot. Bonds6

About tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate

tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate (PubChem CID 47059291) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
PubChem CID47059291
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Nametert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)NCc1ccc(N2CCSCC2)cc1
InChIInChI=1S/C19H29N3O3S/c1-19(2,3)25-18(24)20-9-8-17(23)21-14-15-4-6-16(7-5-15)22-10-12-26-13-11-22/h4-7H,8-14H2,1-3H3,(H,20,24)(H,21,23)
InChIKeyNKFBNEVJQGIZLA-UHFFFAOYSA-N
XLogP2.77
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

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tert-butyl N-[3-(4-morpholin-4-ylanilino)-3-oxopropyl]carbamate
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tert-butyl N-[3-[[4-(3-methylbut-2-enoylamino)phenyl]methylamino]-3-oxopropyl]carbamate
CID 108920726
tert-butyl N-[3-[[4-(adamantane-1-carbonylamino)phenyl]methylamino]-3-oxopropyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate (CID 47059291) is tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)NCc1ccc(N2CCSCC2)cc1.
What is the InChIKey of tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate?
The InChIKey is NKFBNEVJQGIZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-19(2,3)25-18(24)20-9-8-17(23)21-14-15-4-6-16(7-5-15)22-10-12-26-13-11-22/h4-7H,8-14H2,1-3H3,(H,20,24)(H,21,23).
What are the key properties of tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate?
tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate has a molecular weight of 379.53 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-oxo-3-[(4-thiomorpholin-4-ylphenyl)methylamino]propyl]carbamate is sourced from PubChem (CID 47059291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).