N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide

C22H23N5O3S2 — CID 134517696

IUPACN-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(C)=O)s3)c(C)cc2C)C[C@H]1C#N
InChIInChI=1S/C22H23N5O3S2/c1-5-19(29)27-7-6-26(12-16(27)10-23)21(30)17-9-18(14(3)8-13(17)2)31-20-11-24-22(32-20)25-15(4)28/h5,8-9,11,16H,1,6-7,12H2,2-4H3,(H,24,25,28)/t16-/m1/s1
InChIKeyWLWHUADWSIMVGZ-MRXNPFEDSA-N
MW469.59 g/mol
LogP3.23
Rot. Bonds5

About N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide

N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide (PubChem CID 134517696) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
PubChem CID134517696
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC NameN-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(C)=O)s3)c(C)cc2C)C[C@H]1C#N
InChIInChI=1S/C22H23N5O3S2/c1-5-19(29)27-7-6-26(12-16(27)10-23)21(30)17-9-18(14(3)8-13(17)2)31-20-11-24-22(32-20)25-15(4)28/h5,8-9,11,16H,1,6-7,12H2,2-4H3,(H,24,25,28)/t16-/m1/s1
InChIKeyWLWHUADWSIMVGZ-MRXNPFEDSA-N
XLogP3.23
TPSA106.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide (CID 134517696) is N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(C)=O)s3)c(C)cc2C)C[C@H]1C#N.
What is the InChIKey of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is WLWHUADWSIMVGZ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-5-19(29)27-7-6-26(12-16(27)10-23)21(30)17-9-18(14(3)8-13(17)2)31-20-11-24-22(32-20)25-15(4)28/h5,8-9,11,16H,1,6-7,12H2,2-4H3,(H,24,25,28)/t16-/m1/s1.
What are the key properties of N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 469.59 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-[(3S)-3-cyano-4-prop-2-enoylpiperazine-1-carbonyl]-2,4-dimethylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 134517696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).