(3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine

C13H19ClN2O3S — CID 95173139

IUPAC(3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
SMILESCOCCN(Cc1ccnc(Cl)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19ClN2O3S/c1-19-6-5-16(12-3-7-20(17,18)10-12)9-11-2-4-15-13(14)8-11/h2,4,8,12H,3,5-7,9-10H2,1H3/t12-/m0/s1
InChIKeyUZAVMLJWQGVAKQ-LBPRGKRZSA-N
MW318.83 g/mol
LogP1.37
Rot. Bonds6

About (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine

(3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine (PubChem CID 95173139) has the molecular formula C13H19ClN2O3S and a molecular weight of 318.83 g/mol. Its IUPAC name is (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
PubChem CID95173139
Molecular FormulaC13H19ClN2O3S
Molecular Weight318.83 g/mol
Exact Mass318.08
IUPAC Name(3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
SMILESCOCCN(Cc1ccnc(Cl)c1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C13H19ClN2O3S/c1-19-6-5-16(12-3-7-20(17,18)10-12)9-11-2-4-15-13(14)8-11/h2,4,8,12H,3,5-7,9-10H2,1H3/t12-/m0/s1
InChIKeyUZAVMLJWQGVAKQ-LBPRGKRZSA-N
XLogP1.37
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxy-2-pyridinyl)methyl]-1,1-dioxo-N-propylthiolan-3-amine
CID 75385897
(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
CID 99935508
2-chloro-4-[[(1,1-dioxothiolan-3-yl)-propylamino]methyl]benzoic acid
CID 136550072
4-N-[(2-chloro-4-pyridinyl)methyl]-4-N-ethylcyclohexane-1,4-diamine
CID 79115783
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
3-[[[(3R)-1,1-dioxothiolan-3-yl]-(2-methoxyethyl)amino]methyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 9281374
2-[(1,1-dioxothiolan-3-yl)-[(4-propan-2-ylphenyl)methyl]amino]ethanol
CID 110881825
N-ethyl-1,1-dioxo-N-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]thiolan-3-amine
CID 70718623
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-N-(2-methoxyethyl)-N-(pyridin-3-ylmethyl)acetamide
CID 125180022
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
3-(4-chlorophenyl)-1-[(3R)-1,1-dioxothiolan-3-yl]-1-(2-methoxyethyl)urea
CID 7222566
2-[(3-chlorophenyl)methyl-[(3S)-1,1-dioxothiolan-3-yl]amino]acetic acid
CID 129365619

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine (CID 95173139) is (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine is COCCN(Cc1ccnc(Cl)c1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
The InChIKey is UZAVMLJWQGVAKQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H19ClN2O3S/c1-19-6-5-16(12-3-7-20(17,18)10-12)9-11-2-4-15-13(14)8-11/h2,4,8,12H,3,5-7,9-10H2,1H3/t12-/m0/s1.
What are the key properties of (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine?
(3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine has a molecular weight of 318.83 g/mol, XLogP of 1.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 95173139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).