(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one

C19H20N6OS — CID 131916772

IUPAC(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3nc4ccccc4s3)CC2)nc(N)n1
InChIInChI=1S/C19H20N6OS/c1-13-12-16(23-19(20)21-13)24-8-10-25(11-9-24)18(26)7-6-17-22-14-4-2-3-5-15(14)27-17/h2-7,12H,8-11H2,1H3,(H2,20,21,23)/b7-6+
InChIKeyXIDYMCIHOFVURH-VOTSOKGWSA-N
MW380.48 g/mol
LogP2.34
Rot. Bonds3

About (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one

(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one (PubChem CID 131916772) has the molecular formula C19H20N6OS and a molecular weight of 380.48 g/mol. Its IUPAC name is (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
PubChem CID131916772
Molecular FormulaC19H20N6OS
Molecular Weight380.48 g/mol
Exact Mass380.14
IUPAC Name(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one
SMILESCc1cc(N2CCN(C(=O)/C=C/c3nc4ccccc4s3)CC2)nc(N)n1
InChIInChI=1S/C19H20N6OS/c1-13-12-16(23-19(20)21-13)24-8-10-25(11-9-24)18(26)7-6-17-22-14-4-2-3-5-15(14)27-17/h2-7,12H,8-11H2,1H3,(H2,20,21,23)/b7-6+
InChIKeyXIDYMCIHOFVURH-VOTSOKGWSA-N
XLogP2.34
TPSA88.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.48
LogP ≤ 52.34
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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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7478667
3-(1,3-benzothiazol-2-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 76857549
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]prop-2-en-1-one
CID 9154199
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]prop-2-en-1-one
CID 9389766
(E)-3-(1,3-benzothiazol-2-yl)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]prop-2-en-1-one
CID 9116960
[4-(2-amino-6-methylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(1-benzothiophen-2-yl)methanone
CID 138381259
(3S)-1-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]piperidine-3-carboxamide
CID 9119006
3-(1,3-benzothiazol-2-yl)-1-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylprop-2-en-1-one
CID 123472255
[2-(4-acetylpiperazin-1-yl)-2-oxoethyl] (E)-3-(1,3-benzothiazol-2-yl)prop-2-enoate
CID 8527361
(E)-1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 121031857
9-[(E)-3-(1,3-benzothiazol-2-yl)prop-2-enoyl]-2-methyl-2,9-diazaspiro[5.5]undecan-3-one
CID 131937065
(E)-3-(1,3-benzothiazol-2-yl)-1-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)prop-2-en-1-one
CID 17473489

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one (CID 131916772) is (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one is Cc1cc(N2CCN(C(=O)/C=C/c3nc4ccccc4s3)CC2)nc(N)n1.
What is the InChIKey of (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one?
The InChIKey is XIDYMCIHOFVURH-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H20N6OS/c1-13-12-16(23-19(20)21-13)24-8-10-25(11-9-24)18(26)7-6-17-22-14-4-2-3-5-15(14)27-17/h2-7,12H,8-11H2,1H3,(H2,20,21,23)/b7-6+.
What are the key properties of (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one?
(E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one has a molecular weight of 380.48 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]-3-(1,3-benzothiazol-2-yl)prop-2-en-1-one is sourced from PubChem (CID 131916772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).