(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

C17H26N2O5S — CID 35960266

IUPAC(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCOc1cc(C)c(N[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C17H26N2O5S/c1-11-8-15(23-4)16(24-5)9-14(11)18-12(2)17(20)19(3)13-6-7-25(21,22)10-13/h8-9,12-13,18H,6-7,10H2,1-5H3/t12-,13+/m1/s1
InChIKeyREWVLTIDWFKAKT-OLZOCXBDSA-N
MW370.47 g/mol
LogP1.46
Rot. Bonds6

About (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide

(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (PubChem CID 35960266) has the molecular formula C17H26N2O5S and a molecular weight of 370.47 g/mol. Its IUPAC name is (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
PubChem CID35960266
Molecular FormulaC17H26N2O5S
Molecular Weight370.47 g/mol
Exact Mass370.16
IUPAC Name(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide
SMILESCOc1cc(C)c(N[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC
InChIInChI=1S/C17H26N2O5S/c1-11-8-15(23-4)16(24-5)9-14(11)18-12(2)17(20)19(3)13-6-7-25(21,22)10-13/h8-9,12-13,18H,6-7,10H2,1-5H3/t12-,13+/m1/s1
InChIKeyREWVLTIDWFKAKT-OLZOCXBDSA-N
XLogP1.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylamino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 167811081
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl]oxy-4-methylbenzoate
CID 51932805
N-[(3S)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzamide
CID 7259607
(2R)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-(3-nitroanilino)propanamide
CID 9274354
(2R)-2-amino-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 78971907
3-(4-chloro-2-methoxy-5-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026706
N-(1,1-dioxothiolan-3-yl)-2,6-dimethoxy-N-methylbenzamide
CID 110755780
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952656
5-acetamido-N-(1,1-dioxothiolan-3-yl)-2-methoxy-N-methylbenzamide
CID 110764490
N-(1,1-dioxothiolan-3-yl)-N,2,4,5-tetramethylbenzamide
CID 110763131
4-tert-butyl-N-[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl]benzamide
CID 51266160
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methyl-2-[[(1S)-2-methyl-1-phenylpropyl]amino]propanamide
CID 124824463

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The IUPAC name of (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide (CID 35960266) is (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The canonical SMILES for (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is COc1cc(C)c(N[C@H](C)C(=O)N(C)[C@H]2CCS(=O)(=O)C2)cc1OC.
What is the InChIKey of (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
The InChIKey is REWVLTIDWFKAKT-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H26N2O5S/c1-11-8-15(23-4)16(24-5)9-14(11)18-12(2)17(20)19(3)13-6-7-25(21,22)10-13/h8-9,12-13,18H,6-7,10H2,1-5H3/t12-,13+/m1/s1.
What are the key properties of (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide?
(2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide has a molecular weight of 370.47 g/mol, XLogP of 1.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,5-dimethoxy-2-methylanilino)-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylpropanamide is sourced from PubChem (CID 35960266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).