(6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

C22H28N4O2S — CID 47041147

IUPAC(6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCCCOc1ccc2cc(C(=O)N3CCN(Cc4csc(C)n4)CC3)[nH]c2c1
InChIInChI=1S/C22H28N4O2S/c1-3-4-11-28-19-6-5-17-12-21(24-20(17)13-19)22(27)26-9-7-25(8-10-26)14-18-15-29-16(2)23-18/h5-6,12-13,15,24H,3-4,7-11,14H2,1-2H3
InChIKeyICZLCPIBGRQRMA-UHFFFAOYSA-N
MW412.56 g/mol
LogP4.07
Rot. Bonds7

About (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone

(6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 47041147) has the molecular formula C22H28N4O2S and a molecular weight of 412.56 g/mol. Its IUPAC name is (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID47041147
Molecular FormulaC22H28N4O2S
Molecular Weight412.56 g/mol
Exact Mass412.19
IUPAC Name(6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCCCOc1ccc2cc(C(=O)N3CCN(Cc4csc(C)n4)CC3)[nH]c2c1
InChIInChI=1S/C22H28N4O2S/c1-3-4-11-28-19-6-5-17-12-21(24-20(17)13-19)22(27)26-9-7-25(8-10-26)14-18-15-29-16(2)23-18/h5-6,12-13,15,24H,3-4,7-11,14H2,1-2H3
InChIKeyICZLCPIBGRQRMA-UHFFFAOYSA-N
XLogP4.07
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone with MolForge

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Launch Full Analysis

Related Compounds

(6-ethoxy-1H-indol-2-yl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 55822131
6-ethoxy-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1H-indole-2-carboxamide
CID 86853852
4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 55683830
[4-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 47053063
(3,4-dimethoxyphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470579
1-(6-butoxy-1H-indole-2-carbonyl)piperidine-3-carboxamide
CID 71895157
(6-ethoxy-1H-indol-2-yl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 55825733
(6-ethoxy-1H-indol-2-yl)-morpholin-4-ylmethanone
CID 47265248
(3,4-dimethylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51308012
[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 38470437
(3-methylphenyl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 38470610
2-(4-fluorophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 134698115

Frequently Asked Questions

What is the IUPAC name of (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone (CID 47041147) is (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is CCCCOc1ccc2cc(C(=O)N3CCN(Cc4csc(C)n4)CC3)[nH]c2c1.
What is the InChIKey of (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is ICZLCPIBGRQRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O2S/c1-3-4-11-28-19-6-5-17-12-21(24-20(17)13-19)22(27)26-9-7-25(8-10-26)14-18-15-29-16(2)23-18/h5-6,12-13,15,24H,3-4,7-11,14H2,1-2H3.
What are the key properties of (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone?
(6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 412.56 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-butoxy-1H-indol-2-yl)-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 47041147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).