N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide

C23H28N4O4S2 — CID 134517994

IUPACN-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(C)=O)s3)c(C)cc2OC)CC1(C)C
InChIInChI=1S/C23H28N4O4S2/c1-7-19(29)27-9-8-26(13-23(27,4)5)21(30)16-11-18(14(2)10-17(16)31-6)32-20-12-24-22(33-20)25-15(3)28/h7,10-12H,1,8-9,13H2,2-6H3,(H,24,25,28)
InChIKeyZXMXYLXJUSLMQW-UHFFFAOYSA-N
MW488.64 g/mol
LogP3.82
Rot. Bonds6

About N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide

N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide (PubChem CID 134517994) has the molecular formula C23H28N4O4S2 and a molecular weight of 488.64 g/mol. Its IUPAC name is N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
PubChem CID134517994
Molecular FormulaC23H28N4O4S2
Molecular Weight488.64 g/mol
Exact Mass488.16
IUPAC NameN-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide
SMILESC=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(C)=O)s3)c(C)cc2OC)CC1(C)C
InChIInChI=1S/C23H28N4O4S2/c1-7-19(29)27-9-8-26(13-23(27,4)5)21(30)16-11-18(14(2)10-17(16)31-6)32-20-12-24-22(33-20)25-15(3)28/h7,10-12H,1,8-9,13H2,2-6H3,(H,24,25,28)
InChIKeyZXMXYLXJUSLMQW-UHFFFAOYSA-N
XLogP3.82
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.64
LogP ≤ 53.82
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-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide (CID 134517994) is N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide is C=CC(=O)N1CCN(C(=O)c2cc(Sc3cnc(NC(C)=O)s3)c(C)cc2OC)CC1(C)C.
What is the InChIKey of N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
The InChIKey is ZXMXYLXJUSLMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S2/c1-7-19(29)27-9-8-26(13-23(27,4)5)21(30)16-11-18(14(2)10-17(16)31-6)32-20-12-24-22(33-20)25-15(3)28/h7,10-12H,1,8-9,13H2,2-6H3,(H,24,25,28).
What are the key properties of N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide?
N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide has a molecular weight of 488.64 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[5-(3,3-dimethyl-4-prop-2-enoylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 134517994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).