1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

C15H20N4OS2 — CID 71986145

IUPAC1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncc(C=CC(=O)N2CCN(C3=NCC(C)S3)CC2)s1
InChIInChI=1S/C15H20N4OS2/c1-11-9-17-15(21-11)19-7-5-18(6-8-19)14(20)4-3-13-10-16-12(2)22-13/h3-4,10-11H,5-9H2,1-2H3
InChIKeyYDGKDPUJOIEUSL-UHFFFAOYSA-N
MW336.49 g/mol
LogP2.10
Rot. Bonds2

About 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one

1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (PubChem CID 71986145) has the molecular formula C15H20N4OS2 and a molecular weight of 336.49 g/mol. Its IUPAC name is 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
PubChem CID71986145
Molecular FormulaC15H20N4OS2
Molecular Weight336.49 g/mol
Exact Mass336.11
IUPAC Name1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one
SMILESCc1ncc(C=CC(=O)N2CCN(C3=NCC(C)S3)CC2)s1
InChIInChI=1S/C15H20N4OS2/c1-11-9-17-15(21-11)19-7-5-18(6-8-19)14(20)4-3-13-10-16-12(2)22-13/h3-4,10-11H,5-9H2,1-2H3
InChIKeyYDGKDPUJOIEUSL-UHFFFAOYSA-N
XLogP2.10
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.49
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The IUPAC name of 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one (CID 71986145) is 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The canonical SMILES for 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is Cc1ncc(C=CC(=O)N2CCN(C3=NCC(C)S3)CC2)s1.
What is the InChIKey of 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
The InChIKey is YDGKDPUJOIEUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4OS2/c1-11-9-17-15(21-11)19-7-5-18(6-8-19)14(20)4-3-13-10-16-12(2)22-13/h3-4,10-11H,5-9H2,1-2H3.
What are the key properties of 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one?
1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one has a molecular weight of 336.49 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-4,5-dihydro-1,3-thiazol-2-yl)piperazin-1-yl]-3-(2-methyl-1,3-thiazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 71986145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).