1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine

C14H17N3OS — CID 125176993

IUPAC1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
SMILESCc1nnc(CN(C)C[C@@H]2Cc3ccccc3O2)s1
InChIInChI=1S/C14H17N3OS/c1-10-15-16-14(19-10)9-17(2)8-12-7-11-5-3-4-6-13(11)18-12/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyPTMVBNLKDZPTAH-LBPRGKRZSA-N
MW275.38 g/mol
LogP2.28
Rot. Bonds4

About 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine

1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine (PubChem CID 125176993) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
PubChem CID125176993
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC Name1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine
SMILESCc1nnc(CN(C)C[C@@H]2Cc3ccccc3O2)s1
InChIInChI=1S/C14H17N3OS/c1-10-15-16-14(19-10)9-17(2)8-12-7-11-5-3-4-6-13(11)18-12/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1
InChIKeyPTMVBNLKDZPTAH-LBPRGKRZSA-N
XLogP2.28
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N,5-dimethyl-1,3,4-thiadiazol-2-amine
CID 131901755
1-(2,3-dihydro-1-benzofuran-2-yl)-N,N-dimethylmethanamine
CID 2842479
2-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-N-methyl-1,3,4-thiadiazole-2,5-diamine
CID 146045313
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-5-yl)methyl]methanamine
CID 77091114
3-[[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]methyl]aniline
CID 66365541
1-(2,3-dihydro-1-benzofuran-2-yl)-N-[(1-ethylpyrazol-3-yl)methyl]-N-methylmethanamine
CID 91843062
N'-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N',2-dimethylpropane-1,3-diamine
CID 66346636
1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-[(2-ethylpyrimidin-4-yl)methyl]-N-methylmethanamine
CID 99956270
N-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl]-2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-methylacetamide
CID 125165888
3-[2,3-dihydro-1-benzofuran-2-ylmethyl(methyl)amino]propanenitrile
CID 3112650
3-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methyl-methylamino]propanenitrile
CID 7335000
1-(2,3-dihydro-1-benzofuran-2-yl)-N-methyl-N-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 91836954

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine?
The IUPAC name of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine (CID 125176993) is 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine?
The canonical SMILES for 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine is Cc1nnc(CN(C)C[C@@H]2Cc3ccccc3O2)s1.
What is the InChIKey of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine?
The InChIKey is PTMVBNLKDZPTAH-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-10-15-16-14(19-10)9-17(2)8-12-7-11-5-3-4-6-13(11)18-12/h3-6,12H,7-9H2,1-2H3/t12-/m0/s1.
What are the key properties of 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine?
1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine has a molecular weight of 275.38 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2,3-dihydro-1-benzofuran-2-yl]-N-methyl-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]methanamine is sourced from PubChem (CID 125176993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).