(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one

C23H23N5O2S — CID 25332813

IUPAC(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1Cn1c(=S)oc2ccccc21
InChIInChI=1S/C23H23N5O2S/c1-15-20(16(2)28(25-15)17-8-4-3-5-9-17)21-22(29)24-12-13-26(21)14-27-18-10-6-7-11-19(18)30-23(27)31/h3-11,21H,12-14H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyXNHCRERRAGUUTF-NRFANRHFSA-N
MW433.54 g/mol
LogP3.90
Rot. Bonds4

About (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one

(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one (PubChem CID 25332813) has the molecular formula C23H23N5O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one.

Molecular Properties

Compound Name(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one
PubChem CID25332813
Molecular FormulaC23H23N5O2S
Molecular Weight433.54 g/mol
Exact Mass433.16
IUPAC Name(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one
SMILESCc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1Cn1c(=S)oc2ccccc21
InChIInChI=1S/C23H23N5O2S/c1-15-20(16(2)28(25-15)17-8-4-3-5-9-17)21-22(29)24-12-13-26(21)14-27-18-10-6-7-11-19(18)30-23(27)31/h3-11,21H,12-14H2,1-2H3,(H,24,29)/t21-/m0/s1
InChIKeyXNHCRERRAGUUTF-NRFANRHFSA-N
XLogP3.90
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one?
The IUPAC name of (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one (CID 25332813) is (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one.
What is the SMILES notation for (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one?
The canonical SMILES for (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one is Cc1nn(-c2ccccc2)c(C)c1[C@H]1C(=O)NCCN1Cn1c(=S)oc2ccccc21.
What is the InChIKey of (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one?
The InChIKey is XNHCRERRAGUUTF-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N5O2S/c1-15-20(16(2)28(25-15)17-8-4-3-5-9-17)21-22(29)24-12-13-26(21)14-27-18-10-6-7-11-19(18)30-23(27)31/h3-11,21H,12-14H2,1-2H3,(H,24,29)/t21-/m0/s1.
What are the key properties of (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one?
(3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one has a molecular weight of 433.54 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-4-[(2-sulfanylidene-1,3-benzoxazol-3-yl)methyl]piperazin-2-one is sourced from PubChem (CID 25332813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).