(2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

C17H25NO3S — CID 98628428

IUPAC(2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1ccc(C)s1)C[C@@H]1CCCO1
InChIInChI=1S/C17H25NO3S/c1-3-8-20-13-15(19)10-18(11-16-5-4-9-21-16)12-17-7-6-14(2)22-17/h1,6-7,15-16,19H,4-5,8-13H2,2H3/t15-,16+/m1/s1
InChIKeyZSQHDMSYINSOHY-CVEARBPZSA-N
MW323.46 g/mol
LogP2.05
Rot. Bonds9

About (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol

(2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (PubChem CID 98628428) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
PubChem CID98628428
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
SMILESC#CCOC[C@H](O)CN(Cc1ccc(C)s1)C[C@@H]1CCCO1
InChIInChI=1S/C17H25NO3S/c1-3-8-20-13-15(19)10-18(11-16-5-4-9-21-16)12-17-7-6-14(2)22-17/h1,6-7,15-16,19H,4-5,8-13H2,2H3/t15-,16+/m1/s1
InChIKeyZSQHDMSYINSOHY-CVEARBPZSA-N
XLogP2.05
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(furan-2-ylmethoxy)-3-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 98628427
1-(2-methylphenoxy)-3-[(5-methylthiophen-2-yl)methyl-(oxolan-2-ylmethyl)amino]propan-2-ol
CID 46007511
1-[furan-2-ylmethyl-[(5-methylthiophen-2-yl)methyl]amino]-3-(oxolan-2-ylmethoxy)propan-2-ol
CID 86849360
(2R)-1-[[(2S)-butan-2-yl]-[(5-methylthiophen-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 99729142
1-[(1-methyl-5-phenoxy-3-phenylpyrazol-4-yl)methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46026642
(2R)-1-[[5-(2-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 98630862
1-[[5-(4-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl-(oxolan-2-ylmethyl)amino]-3-prop-2-ynoxypropan-2-ol
CID 46030293
1-[benzyl(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713650
(2S)-1-[cyclopropylmethyl-[(5-methylfuran-2-yl)methyl]amino]-3-prop-2-ynoxypropan-2-ol
CID 93161975
(2R)-1-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 129428443
(2R)-1-(furan-2-ylmethoxy)-3-[(2-methylphenyl)methyl-[[(2R)-oxolan-2-yl]methyl]amino]propan-2-ol
CID 129424339
1-[(3,4-dimethoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 46006945

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The IUPAC name of (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol (CID 98628428) is (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The canonical SMILES for (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is C#CCOC[C@H](O)CN(Cc1ccc(C)s1)C[C@@H]1CCCO1.
What is the InChIKey of (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
The InChIKey is ZSQHDMSYINSOHY-CVEARBPZSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-3-8-20-13-15(19)10-18(11-16-5-4-9-21-16)12-17-7-6-14(2)22-17/h1,6-7,15-16,19H,4-5,8-13H2,2H3/t15-,16+/m1/s1.
What are the key properties of (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol?
(2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol has a molecular weight of 323.46 g/mol, XLogP of 2.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5-methylthiophen-2-yl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-prop-2-ynoxypropan-2-ol is sourced from PubChem (CID 98628428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).