(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide

C18H18N4O3 — CID 96562381

IUPAC(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc2c(cc1C)O[C@H](C(=O)NCc1nc(-c3ccco3)n[nH]1)C2
InChIInChI=1S/C18H18N4O3/c1-10-6-12-8-15(25-14(12)7-11(10)2)18(23)19-9-16-20-17(22-21-16)13-4-3-5-24-13/h3-7,15H,8-9H2,1-2H3,(H,19,23)(H,20,21,22)/t15-/m0/s1
InChIKeyPCWRXXOMNJVCME-HNNXBMFYSA-N
MW338.37 g/mol
LogP2.30
Rot. Bonds4

About (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide

(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide (PubChem CID 96562381) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
PubChem CID96562381
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide
SMILESCc1cc2c(cc1C)O[C@H](C(=O)NCc1nc(-c3ccco3)n[nH]1)C2
InChIInChI=1S/C18H18N4O3/c1-10-6-12-8-15(25-14(12)7-11(10)2)18(23)19-9-16-20-17(22-21-16)13-4-3-5-24-13/h3-7,15H,8-9H2,1-2H3,(H,19,23)(H,20,21,22)/t15-/m0/s1
InChIKeyPCWRXXOMNJVCME-HNNXBMFYSA-N
XLogP2.30
TPSA93.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide with MolForge

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Related Compounds

N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-6-carboxamide
CID 154868547
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]thiolane-3-carboxamide
CID 154862449
1-cyclopropyl-1-[(1S)-1-(furan-2-yl)ethyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 97048766
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-methyl-4-nitrobenzamide
CID 56827433
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-(4-methoxyphenyl)acetamide
CID 56827435
N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-2-oxo-1,3,4,5-tetrahydro-1-benzazepine-7-carboxamide
CID 71878786
1-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-3-[[(2R)-2-methylthiolan-2-yl]methyl]urea
CID 97224561
3-(2,3-dihydro-1H-inden-5-ylsulfonyl)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 86893409
ethyl 2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]acetate
CID 18801946
(2R)-3-[[(2R)-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carbonyl]amino]-2-methylpropanoic acid
CID 124691328
2-chloro-N-[2-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]ethyl]acetamide
CID 166403893
1-[(R)-cyclopropyl(1,3-thiazol-2-yl)methyl]-3-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]urea
CID 95950890

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The IUPAC name of (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide (CID 96562381) is (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide.
What is the SMILES notation for (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The canonical SMILES for (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide is Cc1cc2c(cc1C)O[C@H](C(=O)NCc1nc(-c3ccco3)n[nH]1)C2.
What is the InChIKey of (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
The InChIKey is PCWRXXOMNJVCME-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18N4O3/c1-10-6-12-8-15(25-14(12)7-11(10)2)18(23)19-9-16-20-17(22-21-16)13-4-3-5-24-13/h3-7,15H,8-9H2,1-2H3,(H,19,23)(H,20,21,22)/t15-/m0/s1.
What are the key properties of (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide?
(2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide has a molecular weight of 338.37 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]methyl]-5,6-dimethyl-2,3-dihydro-1-benzofuran-2-carboxamide is sourced from PubChem (CID 96562381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).