(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine

C15H18N4O3S — CID 95628081

IUPAC(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
SMILESC=CCN(Cc1nc(-c2ccccn2)no1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S/c1-2-8-19(12-6-9-23(20,21)11-12)10-14-17-15(18-22-14)13-5-3-4-7-16-13/h2-5,7,12H,1,6,8-11H2/t12-/m0/s1
InChIKeyUCYFZOCVYMPNEQ-LBPRGKRZSA-N
MW334.40 g/mol
LogP1.31
Rot. Bonds6

About (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine

(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine (PubChem CID 95628081) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine.

Molecular Properties

Compound Name(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
PubChem CID95628081
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine
SMILESC=CCN(Cc1nc(-c2ccccn2)no1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C15H18N4O3S/c1-2-8-19(12-6-9-23(20,21)11-12)10-14-17-15(18-22-14)13-5-3-4-7-16-13/h2-5,7,12H,1,6,8-11H2/t12-/m0/s1
InChIKeyUCYFZOCVYMPNEQ-LBPRGKRZSA-N
XLogP1.31
TPSA89.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 94458530
(3R)-N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 95173693
N-[(4-methoxyphenyl)methyl]-N-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 55446360
5-[[[(3S)-1,1-dioxothiolan-3-yl]-prop-2-enylamino]methyl]-N-(2-methylphenyl)-1,3-thiazol-2-amine
CID 30936980
N-[[5-(1-benzofuran-2-yl)-1H-pyrazol-4-yl]methyl]-1,1-dioxo-N-prop-2-enylthiolan-3-amine
CID 45214672
N,2,2,6,6-pentamethyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-amine
CID 42191280
N-butyl-N-[[3-(furan-3-yl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxothiolan-3-amine
CID 126780658
N-[(3R)-1,1-dioxothiolan-3-yl]-N-prop-2-enylbenzamide
CID 7476902
5-(cyclopropylsulfonylmethyl)-3-pyridin-2-yl-1,2,4-oxadiazole
CID 171682421
(3S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941332
(3R)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,1-dioxo-N-(thiophen-2-ylmethyl)thiolan-3-amine
CID 51941331
N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 60837872

Frequently Asked Questions

What is the IUPAC name of (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine?
The IUPAC name of (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine (CID 95628081) is (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine.
What is the SMILES notation for (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine?
The canonical SMILES for (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine is C=CCN(Cc1nc(-c2ccccn2)no1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine?
The InChIKey is UCYFZOCVYMPNEQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-2-8-19(12-6-9-23(20,21)11-12)10-14-17-15(18-22-14)13-5-3-4-7-16-13/h2-5,7,12H,1,6,8-11H2/t12-/m0/s1.
What are the key properties of (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine?
(3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine has a molecular weight of 334.40 g/mol, XLogP of 1.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1,1-dioxo-N-prop-2-enyl-N-[(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)methyl]thiolan-3-amine is sourced from PubChem (CID 95628081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).