[(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol

C17H30N2OS — CID 164635447

IUPAC[(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol
SMILESCCC[C@]1(CO)CCN(Cc2csc(CCC(C)C)n2)C1
InChIInChI=1S/C17H30N2OS/c1-4-7-17(13-20)8-9-19(12-17)10-15-11-21-16(18-15)6-5-14(2)3/h11,14,20H,4-10,12-13H2,1-3H3/t17-/m0/s1
InChIKeyMIPFBFRYXQVFRA-KRWDZBQOSA-N
MW310.51 g/mol
LogP3.72
Rot. Bonds8

About [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol

[(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol (PubChem CID 164635447) has the molecular formula C17H30N2OS and a molecular weight of 310.51 g/mol. Its IUPAC name is [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol
PubChem CID164635447
Molecular FormulaC17H30N2OS
Molecular Weight310.51 g/mol
Exact Mass310.21
IUPAC Name[(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol
SMILESCCC[C@]1(CO)CCN(Cc2csc(CCC(C)C)n2)C1
InChIInChI=1S/C17H30N2OS/c1-4-7-17(13-20)8-9-19(12-17)10-15-11-21-16(18-15)6-5-14(2)3/h11,14,20H,4-10,12-13H2,1-3H3/t17-/m0/s1
InChIKeyMIPFBFRYXQVFRA-KRWDZBQOSA-N
XLogP3.72
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.51
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol (CID 164635447) is [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol is CCC[C@]1(CO)CCN(Cc2csc(CCC(C)C)n2)C1.
What is the InChIKey of [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol?
The InChIKey is MIPFBFRYXQVFRA-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H30N2OS/c1-4-7-17(13-20)8-9-19(12-17)10-15-11-21-16(18-15)6-5-14(2)3/h11,14,20H,4-10,12-13H2,1-3H3/t17-/m0/s1.
What are the key properties of [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol?
[(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol has a molecular weight of 310.51 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[[2-(3-methylbutyl)-1,3-thiazol-4-yl]methyl]-3-propylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 164635447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).