(3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one

C13H21N3OS — CID 164632613

IUPAC(3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one
SMILESCc1cnc(CN2CCNC(=O)[C@@H]2CC(C)C)s1
InChIInChI=1S/C13H21N3OS/c1-9(2)6-11-13(17)14-4-5-16(11)8-12-15-7-10(3)18-12/h7,9,11H,4-6,8H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyOZWZJVZDHJGNJD-NSHDSACASA-N
MW267.40 g/mol
LogP1.80
Rot. Bonds4

About (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one

(3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one (PubChem CID 164632613) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one
PubChem CID164632613
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name(3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one
SMILESCc1cnc(CN2CCNC(=O)[C@@H]2CC(C)C)s1
InChIInChI=1S/C13H21N3OS/c1-9(2)6-11-13(17)14-4-5-16(11)8-12-15-7-10(3)18-12/h7,9,11H,4-6,8H2,1-3H3,(H,14,17)/t11-/m0/s1
InChIKeyOZWZJVZDHJGNJD-NSHDSACASA-N
XLogP1.80
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one?
The IUPAC name of (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one (CID 164632613) is (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one is Cc1cnc(CN2CCNC(=O)[C@@H]2CC(C)C)s1.
What is the InChIKey of (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one?
The InChIKey is OZWZJVZDHJGNJD-NSHDSACASA-N. The full InChI is InChI=1S/C13H21N3OS/c1-9(2)6-11-13(17)14-4-5-16(11)8-12-15-7-10(3)18-12/h7,9,11H,4-6,8H2,1-3H3,(H,14,17)/t11-/m0/s1.
What are the key properties of (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one?
(3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one has a molecular weight of 267.40 g/mol, XLogP of 1.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropyl)-4-[(5-methyl-1,3-thiazol-2-yl)methyl]piperazin-2-one is sourced from PubChem (CID 164632613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).