(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one

C15H18N4OS2 — CID 48533019

IUPAC(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2CCCN(c3nccs3)CC2)cs1
InChIInChI=1S/C15H18N4OS2/c1-12-17-13(11-22-12)3-4-14(20)18-6-2-7-19(9-8-18)15-16-5-10-21-15/h3-5,10-11H,2,6-9H2,1H3/b4-3+
InChIKeyMAZNLZDMFAFOPW-ONEGZZNKSA-N
MW334.47 g/mol
LogP2.66
Rot. Bonds3

About (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one

(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one (PubChem CID 48533019) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
PubChem CID48533019
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2CCCN(c3nccs3)CC2)cs1
InChIInChI=1S/C15H18N4OS2/c1-12-17-13(11-22-12)3-4-14(20)18-6-2-7-19(9-8-18)15-16-5-10-21-15/h3-5,10-11H,2,6-9H2,1H3/b4-3+
InChIKeyMAZNLZDMFAFOPW-ONEGZZNKSA-N
XLogP2.66
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.66
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 (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one (CID 48533019) is (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one is Cc1nc(/C=C/C(=O)N2CCCN(c3nccs3)CC2)cs1.
What is the InChIKey of (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
The InChIKey is MAZNLZDMFAFOPW-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-12-17-13(11-22-12)3-4-14(20)18-6-2-7-19(9-8-18)15-16-5-10-21-15/h3-5,10-11H,2,6-9H2,1H3/b4-3+.
What are the key properties of (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one?
(E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one has a molecular weight of 334.47 g/mol, XLogP of 2.66, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methyl-1,3-thiazol-4-yl)-1-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]prop-2-en-1-one is sourced from PubChem (CID 48533019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).