(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine

C18H25N3O3S — CID 99935508

IUPAC(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCOCCn1ccnc1CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O3S/c1-24-11-10-20-9-8-19-18(20)14-21(13-16-5-3-2-4-6-16)17-7-12-25(22,23)15-17/h2-6,8-9,17H,7,10-15H2,1H3/t17-/m0/s1
InChIKeyAYJUGMVAAMYAPW-KRWDZBQOSA-N
MW363.48 g/mol
LogP1.72
Rot. Bonds8

About (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine

(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine (PubChem CID 99935508) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine.

Molecular Properties

Compound Name(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
PubChem CID99935508
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine
SMILESCOCCn1ccnc1CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C18H25N3O3S/c1-24-11-10-20-9-8-19-18(20)14-21(13-16-5-3-2-4-6-16)17-7-12-25(22,23)15-17/h2-6,8-9,17H,7,10-15H2,1H3/t17-/m0/s1
InChIKeyAYJUGMVAAMYAPW-KRWDZBQOSA-N
XLogP1.72
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-N-benzyl-N-[(4-methylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 129370823
(3R,4R)-4-[ethyl-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]amino]-1,1-dioxothiolan-3-ol
CID 46994800
(3R)-N-benzyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 125179031
5-[[benzyl-[(3S)-1,1-dioxothiolan-3-yl]amino]methyl]-N,N-dimethylpyridin-2-amine
CID 99942006
(3R)-N-benzyl-N-butyl-1,1-dioxothiolan-3-amine
CID 129370820
(3S)-N-[(2-chloro-4-pyridinyl)methyl]-N-(2-methoxyethyl)-1,1-dioxothiolan-3-amine
CID 95173139
(3S)-N-[(4-methoxyphenyl)methyl]-1,1-dioxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]thiolan-3-amine
CID 35032438
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
N-[[1-(difluoromethyl)benzimidazol-2-yl]methyl]-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 78833868
N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-N-methyl-1-[4-(trifluoromethyl)phenyl]methanamine
CID 131948411
(3R)-N-benzyl-N-[(3-cyclopropyl-1,2,4-oxadiazol-5-yl)methyl]-1,1-dioxothiolan-3-amine
CID 94458530
1-benzyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3-(1,3,5-trimethylpyrazol-4-yl)urea
CID 125169583

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The IUPAC name of (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine (CID 99935508) is (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine.
What is the SMILES notation for (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The canonical SMILES for (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine is COCCn1ccnc1CN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
The InChIKey is AYJUGMVAAMYAPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-24-11-10-20-9-8-19-18(20)14-21(13-16-5-3-2-4-6-16)17-7-12-25(22,23)15-17/h2-6,8-9,17H,7,10-15H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine?
(3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine has a molecular weight of 363.48 g/mol, XLogP of 1.72, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-N-[[1-(2-methoxyethyl)imidazol-2-yl]methyl]-1,1-dioxothiolan-3-amine is sourced from PubChem (CID 99935508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).