(5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one

C18H22BrN5O2 — CID 169096048

IUPAC(5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one
SMILESCCc1nc(-c2nnn(C)c2CN2C[C@H](CC3CC3)OC2=O)ccc1Br
InChIInChI=1S/C18H22BrN5O2/c1-3-14-13(19)6-7-15(20-14)17-16(23(2)22-21-17)10-24-9-12(26-18(24)25)8-11-4-5-11/h6-7,11-12H,3-5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyJIETWELICCGWLV-LBPRGKRZSA-N
MW420.31 g/mol
LogP3.32
Rot. Bonds6

About (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one

(5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one (PubChem CID 169096048) has the molecular formula C18H22BrN5O2 and a molecular weight of 420.31 g/mol. Its IUPAC name is (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one
PubChem CID169096048
Molecular FormulaC18H22BrN5O2
Molecular Weight420.31 g/mol
Exact Mass419.10
IUPAC Name(5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one
SMILESCCc1nc(-c2nnn(C)c2CN2C[C@H](CC3CC3)OC2=O)ccc1Br
InChIInChI=1S/C18H22BrN5O2/c1-3-14-13(19)6-7-15(20-14)17-16(23(2)22-21-17)10-24-9-12(26-18(24)25)8-11-4-5-11/h6-7,11-12H,3-5,8-10H2,1-2H3/t12-/m0/s1
InChIKeyJIETWELICCGWLV-LBPRGKRZSA-N
XLogP3.32
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.31
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one (CID 169096048) is (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one is CCc1nc(-c2nnn(C)c2CN2C[C@H](CC3CC3)OC2=O)ccc1Br.
What is the InChIKey of (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one?
The InChIKey is JIETWELICCGWLV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22BrN5O2/c1-3-14-13(19)6-7-15(20-14)17-16(23(2)22-21-17)10-24-9-12(26-18(24)25)8-11-4-5-11/h6-7,11-12H,3-5,8-10H2,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one?
(5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one has a molecular weight of 420.31 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-[[5-(5-bromo-6-ethyl-2-pyridinyl)-3-methyltriazol-4-yl]methyl]-5-(cyclopropylmethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 169096048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).