(E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

C19H19ClN4OS — CID 33289863

IUPAC(E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cn1
InChIInChI=1S/C19H19ClN4OS/c1-23-12-13(11-21-23)2-5-18(25)24-8-6-14(7-9-24)19-22-16-10-15(20)3-4-17(16)26-19/h2-5,10-12,14H,6-9H2,1H3/b5-2+
InChIKeyFWGFCWIHEZKDPZ-GORDUTHDSA-N
MW386.91 g/mol
LogP4.10
Rot. Bonds3

About (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one

(E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (PubChem CID 33289863) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
PubChem CID33289863
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name(E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
SMILESCn1cc(/C=C/C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cn1
InChIInChI=1S/C19H19ClN4OS/c1-23-12-13(11-21-23)2-5-18(25)24-8-6-14(7-9-24)19-22-16-10-15(20)3-4-17(16)26-19/h2-5,10-12,14H,6-9H2,1H3/b5-2+
InChIKeyFWGFCWIHEZKDPZ-GORDUTHDSA-N
XLogP4.10
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one (CID 33289863) is (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is Cn1cc(/C=C/C(=O)N2CCC(c3nc4cc(Cl)ccc4s3)CC2)cn1.
What is the InChIKey of (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
The InChIKey is FWGFCWIHEZKDPZ-GORDUTHDSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-23-12-13(11-21-23)2-5-18(25)24-8-6-14(7-9-24)19-22-16-10-15(20)3-4-17(16)26-19/h2-5,10-12,14H,6-9H2,1H3/b5-2+.
What are the key properties of (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one has a molecular weight of 386.91 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(5-chloro-1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(1-methylpyrazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 33289863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).