(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one

C24H28N4OS — CID 8732883

IUPAC(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c(C)n1C1CC1
InChIInChI=1S/C24H28N4OS/c1-17-15-19(18(2)28(17)20-8-9-20)7-10-24(29)27-13-11-26(12-14-27)16-23-25-21-5-3-4-6-22(21)30-23/h3-7,10,15,20H,8-9,11-14,16H2,1-2H3/b10-7+
InChIKeyJDPXHMDTABLMGI-JXMROGBWSA-N
MW420.58 g/mol
LogP4.41
Rot. Bonds5

About (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one

(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one (PubChem CID 8732883) has the molecular formula C24H28N4OS and a molecular weight of 420.58 g/mol. Its IUPAC name is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
PubChem CID8732883
Molecular FormulaC24H28N4OS
Molecular Weight420.58 g/mol
Exact Mass420.20
IUPAC Name(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one
SMILESCc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c(C)n1C1CC1
InChIInChI=1S/C24H28N4OS/c1-17-15-19(18(2)28(17)20-8-9-20)7-10-24(29)27-13-11-26(12-14-27)16-23-25-21-5-3-4-6-22(21)30-23/h3-7,10,15,20H,8-9,11-14,16H2,1-2H3/b10-7+
InChIKeyJDPXHMDTABLMGI-JXMROGBWSA-N
XLogP4.41
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 54.41
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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Related Compounds

(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(3-chlorophenyl)prop-2-en-1-one
CID 8797042
(E)-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-1-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]prop-2-en-1-one
CID 17461446
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 9238411
2-[4-[3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-enoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 154775298
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(2-chloro-6-fluorophenyl)prop-2-en-1-one
CID 9225925
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-cyclopentylmethanone
CID 9238768
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-hydroxycyclopentyl)methanone
CID 110015097
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 9238002
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(2-methylquinolin-4-yl)methanone
CID 9166165
[2-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-oxoethyl] acetate
CID 9239432
1-(1,3-benzothiazol-2-ylmethyl)piperidine-4-carboxylic acid
CID 18526453
[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 8796896

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one (CID 8732883) is (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one is Cc1cc(/C=C/C(=O)N2CCN(Cc3nc4ccccc4s3)CC2)c(C)n1C1CC1.
What is the InChIKey of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one?
The InChIKey is JDPXHMDTABLMGI-JXMROGBWSA-N. The full InChI is InChI=1S/C24H28N4OS/c1-17-15-19(18(2)28(17)20-8-9-20)7-10-24(29)27-13-11-26(12-14-27)16-23-25-21-5-3-4-6-22(21)30-23/h3-7,10,15,20H,8-9,11-14,16H2,1-2H3/b10-7+.
What are the key properties of (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one?
(E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one has a molecular weight of 420.58 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-3-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)prop-2-en-1-one is sourced from PubChem (CID 8732883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).