1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C16H22N6OS — CID 56815620

IUPAC1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCc1csc(N2CCN(C(=O)CCCNc3ncccn3)CC2)n1
InChIInChI=1S/C16H22N6OS/c1-13-12-24-16(20-13)22-10-8-21(9-11-22)14(23)4-2-5-17-15-18-6-3-7-19-15/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,17,18,19)
InChIKeyCOKQVBRMGOWLLR-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.78
Rot. Bonds6

About 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 56815620) has the molecular formula C16H22N6OS and a molecular weight of 346.46 g/mol. Its IUPAC name is 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID56815620
Molecular FormulaC16H22N6OS
Molecular Weight346.46 g/mol
Exact Mass346.16
IUPAC Name1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCc1csc(N2CCN(C(=O)CCCNc3ncccn3)CC2)n1
InChIInChI=1S/C16H22N6OS/c1-13-12-24-16(20-13)22-10-8-21(9-11-22)14(23)4-2-5-17-15-18-6-3-7-19-15/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,17,18,19)
InChIKeyCOKQVBRMGOWLLR-UHFFFAOYSA-N
XLogP1.78
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 56815620) is 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is Cc1csc(N2CCN(C(=O)CCCNc3ncccn3)CC2)n1.
What is the InChIKey of 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is COKQVBRMGOWLLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6OS/c1-13-12-24-16(20-13)22-10-8-21(9-11-22)14(23)4-2-5-17-15-18-6-3-7-19-15/h3,6-7,12H,2,4-5,8-11H2,1H3,(H,17,18,19).
What are the key properties of 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 346.46 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 56815620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).