[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

C21H27N3O2S — CID 119333628

IUPAC[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(C(=O)C3(N)CCCCC3)CC2)sc2ccccc12
InChIInChI=1S/C21H27N3O2S/c1-15-16-7-3-4-8-17(16)27-18(15)19(25)23-11-13-24(14-12-23)20(26)21(22)9-5-2-6-10-21/h3-4,7-8H,2,5-6,9-14,22H2,1H3
InChIKeyPWQGWYXEXDASEP-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.16
Rot. Bonds2

About [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 119333628) has the molecular formula C21H27N3O2S and a molecular weight of 385.53 g/mol. Its IUPAC name is [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID119333628
Molecular FormulaC21H27N3O2S
Molecular Weight385.53 g/mol
Exact Mass385.18
IUPAC Name[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCN(C(=O)C3(N)CCCCC3)CC2)sc2ccccc12
InChIInChI=1S/C21H27N3O2S/c1-15-16-7-3-4-8-17(16)27-18(15)19(25)23-11-13-24(14-12-23)20(26)21(22)9-5-2-6-10-21/h3-4,7-8H,2,5-6,9-14,22H2,1H3
InChIKeyPWQGWYXEXDASEP-UHFFFAOYSA-N
XLogP3.16
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (CID 119333628) is [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2CCN(C(=O)C3(N)CCCCC3)CC2)sc2ccccc12.
What is the InChIKey of [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is PWQGWYXEXDASEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S/c1-15-16-7-3-4-8-17(16)27-18(15)19(25)23-11-13-24(14-12-23)20(26)21(22)9-5-2-6-10-21/h3-4,7-8H,2,5-6,9-14,22H2,1H3.
What are the key properties of [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
[4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 385.53 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminocyclohexanecarbonyl)piperazin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 119333628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).