N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide

C14H20N2O3S — CID 133269437

IUPACN-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-2-14(17)16-13-10-20(18,19)9-12(13)15-8-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyPASSKMUAOIHFFK-CHWSQXEVSA-N
MW296.39 g/mol
LogP0.47
Rot. Bonds5

About N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide

N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 133269437) has the molecular formula C14H20N2O3S and a molecular weight of 296.39 g/mol. Its IUPAC name is N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound NameN-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID133269437
Molecular FormulaC14H20N2O3S
Molecular Weight296.39 g/mol
Exact Mass296.12
IUPAC NameN-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide
SMILESCCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1
InChIInChI=1S/C14H20N2O3S/c1-2-14(17)16-13-10-20(18,19)9-12(13)15-8-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3,(H,16,17)/t12-,13-/m1/s1
InChIKeyPASSKMUAOIHFFK-CHWSQXEVSA-N
XLogP0.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.39
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[benzyl(formyl)amino]-1,1-dioxothiolan-3-yl]propanamide
CID 102566602
(3R,4R)-N-benzyl-1,1-dioxo-4-phenylthiolan-3-amine
CID 7138771
(3S,4R)-4-N-benzyl-3-N-(4-methoxyphenyl)-1,1-dioxothiolane-3,4-diamine
CID 7124812
2-[(1R,2S)-2-(benzylamino)cyclopropyl]acetic acid
CID 102492755
N-[(3S,4S)-4-chloro-1,1-dioxothiolan-3-yl]propanamide
CID 41009565
ethyl N-[(3R,4R)-1,1-dioxo-4-(propanoylamino)thiolan-3-yl]carbamate
CID 100825852
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
N-[(3S,4R)-4-(furan-2-ylmethylamino)-1,1-dioxothiolan-3-yl]benzamide
CID 1415423
4-[(2-ethylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 64681377
(3S,4R)-N-benzyl-4-(4-ethoxyphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 20898093
4-[(4-hydroxyphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 114331750
(3S,4S)-4-[(3-ethylsulfanylphenyl)methylamino]-1,1-dioxothiolan-3-ol
CID 167925671

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide (CID 133269437) is N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide is CCC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NCc1ccccc1.
What is the InChIKey of N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is PASSKMUAOIHFFK-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H20N2O3S/c1-2-14(17)16-13-10-20(18,19)9-12(13)15-8-11-6-4-3-5-7-11/h3-7,12-13,15H,2,8-10H2,1H3,(H,16,17)/t12-,13-/m1/s1.
What are the key properties of N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide?
N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 296.39 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S)-4-(benzylamino)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 133269437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).