N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide

C10H15N3O3S — CID 63930796

IUPACN-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O3S/c1-13(6-9-11-3-4-12-9)10(14)8-2-5-17(15,16)7-8/h3-4,8H,2,5-7H2,1H3,(H,11,12)
InChIKeyKTGSXXZYJGZYAY-UHFFFAOYSA-N
MW257.31 g/mol
LogP-0.20
Rot. Bonds3

About N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide

N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide (PubChem CID 63930796) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound NameN-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
PubChem CID63930796
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC NameN-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide
SMILESCN(Cc1ncc[nH]1)C(=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C10H15N3O3S/c1-13(6-9-11-3-4-12-9)10(14)8-2-5-17(15,16)7-8/h3-4,8H,2,5-7H2,1H3,(H,11,12)
InChIKeyKTGSXXZYJGZYAY-UHFFFAOYSA-N
XLogP-0.20
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(1H-imidazol-2-yl)-1-piperidinyl]-4-oxo-1-butanesulfonamide
CID 70746595
N-{(3R*,4S*)-4-isopropyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-3-pyrrolidinyl}-3-(methylsulfonyl)propanamide
CID 72837809
4-[3-(1H-imidazol-2-yl)-1-piperidinyl]-4-oxo-1-butanesulfonamide
CID 70770198
5-(2-cyclopropylsulfonylpropan-2-yl)-3-(1H-imidazol-2-yl)-1,2,4-oxadiazole
CID 137181615
(4aR*,7aS*)-1-(1H-imidazol-2-ylmethyl)-4-(4,4,4-trifluorobutanoyl)octahydrothieno[3,4-b]pyrazine 6,6-dioxide
CID 70787879
1-[(4aR,7aS)-1-(1H-imidazol-2-ylmethyl)-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-4,4,4-trifluorobutan-1-one;hydrochloride
CID 154896036
4,4,4-trifluoro-N-[(3S,4S)-4-[2-(1H-imidazol-2-yl)imidazol-1-yl]-1,1-dioxothiolan-3-yl]butanamide
CID 155498465
[1-[(1-Methylimidazol-2-yl)methyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676294
[1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676545
[1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidin-3-yl]methanesulfonyl fluoride
CID 168676702
1-[2-(1H-imidazol-2-yl)ethyl]-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714948
1-(1H-imidazol-2-ylmethyl)-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168715105

Frequently Asked Questions

What is the IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide (CID 63930796) is N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide is CN(Cc1ncc[nH]1)C(=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide?
The InChIKey is KTGSXXZYJGZYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-13(6-9-11-3-4-12-9)10(14)8-2-5-17(15,16)7-8/h3-4,8H,2,5-7H2,1H3,(H,11,12).
What are the key properties of N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide?
N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide has a molecular weight of 257.31 g/mol, XLogP of -0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-imidazol-2-ylmethyl)-N-methyl-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 63930796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).