(3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide

C16H19N3O4S — CID 94518565

IUPAC(3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESCn1ccnc1COc1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H19N3O4S/c1-19-8-7-17-15(19)10-23-14-4-2-13(3-5-14)18-16(20)12-6-9-24(21,22)11-12/h2-5,7-8,12H,6,9-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyBNXKREPZPVWSHS-LBPRGKRZSA-N
MW349.41 g/mol
LogP1.37
Rot. Bonds5

About (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 94518565) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID94518565
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name(3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide
SMILESCn1ccnc1COc1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C16H19N3O4S/c1-19-8-7-17-15(19)10-23-14-4-2-13(3-5-14)18-16(20)12-6-9-24(21,22)11-12/h2-5,7-8,12H,6,9-11H2,1H3,(H,18,20)/t12-/m0/s1
InChIKeyBNXKREPZPVWSHS-LBPRGKRZSA-N
XLogP1.37
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(cyclopropylmethylamino)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]acetamide
CID 119858982
1-acetyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]pyrrolidine-2-carboxamide
CID 86998698
N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]morpholine-2-carboxamide
CID 119858998
N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1-(3-phenoxypropanoyl)piperidine-3-carboxamide
CID 55968781
1-(2-ethylphenyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 55855272
1-amino-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119858993
1-amino-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119858947
1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]piperidine-4-carboxamide
CID 60521716
2,2-dichloro-1-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]cyclopropane-1-carboxamide
CID 47045605
N-[4-(carbamoylamino)phenyl]-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 55793990
methyl 4-[[4-[(1-methylimidazol-2-yl)methoxy]benzoyl]amino]benzoate
CID 47038275
N-[4-(methylcarbamoylamino)phenyl]-4-[(1-methylimidazol-2-yl)methoxy]benzamide
CID 55736611

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide (CID 94518565) is (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide is Cn1ccnc1COc1ccc(NC(=O)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is BNXKREPZPVWSHS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-19-8-7-17-15(19)10-23-14-4-2-13(3-5-14)18-16(20)12-6-9-24(21,22)11-12/h2-5,7-8,12H,6,9-11H2,1H3,(H,18,20)/t12-/m0/s1.
What are the key properties of (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 349.41 g/mol, XLogP of 1.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 94518565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).