5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide

C16H17N3O2S2 — CID 166254984

IUPAC5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide
SMILESC#CCN(C(=O)c1ccc(CSc2nccn2C)o1)C1CSC1
InChIInChI=1S/C16H17N3O2S2/c1-3-7-19(12-9-22-10-12)15(20)14-5-4-13(21-14)11-23-16-17-6-8-18(16)2/h1,4-6,8,12H,7,9-11H2,2H3
InChIKeyTZXFBSYYXZLQBC-UHFFFAOYSA-N
MW347.47 g/mol
LogP2.50
Rot. Bonds6

About 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide

5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide (PubChem CID 166254984) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide.

Molecular Properties

Compound Name5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide
PubChem CID166254984
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide
SMILESC#CCN(C(=O)c1ccc(CSc2nccn2C)o1)C1CSC1
InChIInChI=1S/C16H17N3O2S2/c1-3-7-19(12-9-22-10-12)15(20)14-5-4-13(21-14)11-23-16-17-6-8-18(16)2/h1,4-6,8,12H,7,9-11H2,2H3
InChIKeyTZXFBSYYXZLQBC-UHFFFAOYSA-N
XLogP2.50
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-piperidin-4-yl-N-propylfuran-2-carboxamide
CID 119823656
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propyl-N-pyrrolidin-3-ylfuran-2-carboxamide
CID 119530421
2-[[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carbonyl]-propan-2-ylamino]acetic acid
CID 120580844
N-[(4-hydroxypyrrolidin-3-yl)methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 120945905
N-benzyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-propan-2-ylfuran-2-carboxamide
CID 52714765
N-(2-hydroxypropyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 110888106
(4-aminopiperidin-1-yl)-[5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-yl]methanone;dihydrochloride
CID 119373580
N-(3-methoxypropyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 134060055
N-(2-aminoethyl)-5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-(2-phenylethyl)furan-2-carboxamide
CID 120886036
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-[(2-methyl-1,3-thiazol-4-yl)methyl]furan-2-carboxamide
CID 51087547
N-(3-aminopropyl)-N-benzyl-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 120649588
N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]-5-[(1-methylimidazol-2-yl)sulfanylmethyl]furan-2-carboxamide
CID 60515907

Frequently Asked Questions

What is the IUPAC name of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide?
The IUPAC name of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide (CID 166254984) is 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide.
What is the SMILES notation for 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide?
The canonical SMILES for 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide is C#CCN(C(=O)c1ccc(CSc2nccn2C)o1)C1CSC1.
What is the InChIKey of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide?
The InChIKey is TZXFBSYYXZLQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-3-7-19(12-9-22-10-12)15(20)14-5-4-13(21-14)11-23-16-17-6-8-18(16)2/h1,4-6,8,12H,7,9-11H2,2H3.
What are the key properties of 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide?
5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide has a molecular weight of 347.47 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-methylimidazol-2-yl)sulfanylmethyl]-N-prop-2-ynyl-N-(thietan-3-yl)furan-2-carboxamide is sourced from PubChem (CID 166254984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).