N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide

C14H17N3O3S — CID 110687959

IUPACN-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
SMILESN#Cc1ccc(NC(=O)CCN2CCCCS2(=O)=O)cc1
InChIInChI=1S/C14H17N3O3S/c15-11-12-3-5-13(6-4-12)16-14(18)7-9-17-8-1-2-10-21(17,19)20/h3-6H,1-2,7-10H2,(H,16,18)
InChIKeyYHYQHBMUXXEUBX-UHFFFAOYSA-N
MW307.38 g/mol
LogP1.31
Rot. Bonds4

About N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide

N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide (PubChem CID 110687959) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
PubChem CID110687959
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide
SMILESN#Cc1ccc(NC(=O)CCN2CCCCS2(=O)=O)cc1
InChIInChI=1S/C14H17N3O3S/c15-11-12-3-5-13(6-4-12)16-14(18)7-9-17-8-1-2-10-21(17,19)20/h3-6H,1-2,7-10H2,(H,16,18)
InChIKeyYHYQHBMUXXEUBX-UHFFFAOYSA-N
XLogP1.31
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,1-dioxothiazinan-2-yl)-N-phenylpropanamide
CID 110687886
3-(azocan-1-yl)-N-(4-cyanophenyl)propanamide
CID 28801310
N-(4-cyanophenyl)-3-[(3S)-3-hydroxypyrrolidin-1-yl]propanamide
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N-(4-cyanophenyl)-3-(1,4-oxazepan-4-yl)propanamide
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3-(4-acetylpiperazin-1-yl)-N-(4-cyanophenyl)propanamide
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N-(4-cyanophenyl)-2-piperidin-1-ylacetamide
CID 2697414
N-(4-cyanophenyl)-3-(2-methylpyrrolidin-1-yl)propanamide
CID 54882625
N,N'-bis(4-cyanophenyl)pentanediamide
CID 730657
2-(1,1-dioxothiazinan-2-yl)-N-(4-fluorophenyl)acetamide
CID 110687739
N-(4-cyanophenyl)-3-(3-methyl-2-oxoimidazolidin-1-yl)propanamide
CID 62490993
N-(4-cyanophenyl)-3-(4-methoxypiperidin-1-yl)propanamide
CID 43243966
ethyl 4-[3-(4-cyanoanilino)-3-oxopropyl]piperazine-1-carboxylate
CID 33406443

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide?
The IUPAC name of N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide (CID 110687959) is N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide.
What is the SMILES notation for N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide?
The canonical SMILES for N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide is N#Cc1ccc(NC(=O)CCN2CCCCS2(=O)=O)cc1.
What is the InChIKey of N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide?
The InChIKey is YHYQHBMUXXEUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c15-11-12-3-5-13(6-4-12)16-14(18)7-9-17-8-1-2-10-21(17,19)20/h3-6H,1-2,7-10H2,(H,16,18).
What are the key properties of N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide?
N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide has a molecular weight of 307.38 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-3-(1,1-dioxothiazinan-2-yl)propanamide is sourced from PubChem (CID 110687959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).