(4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone

C24H35N3O3S — CID 95108792

IUPAC(4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
SMILESO=C(c1cc2c(s1)CC[C@@H](C(=O)N1CCN(C3CCCCC3)CC1)C2)N1CCOCC1
InChIInChI=1S/C24H35N3O3S/c28-23(26-10-8-25(9-11-26)20-4-2-1-3-5-20)18-6-7-21-19(16-18)17-22(31-21)24(29)27-12-14-30-15-13-27/h17-18,20H,1-16H2/t18-/m1/s1
InChIKeyJGVOFQTVGXHEMN-GOSISDBHSA-N
MW445.63 g/mol
LogP2.80
Rot. Bonds3

About (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone

(4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone (PubChem CID 95108792) has the molecular formula C24H35N3O3S and a molecular weight of 445.63 g/mol. Its IUPAC name is (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone.

Molecular Properties

Compound Name(4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
PubChem CID95108792
Molecular FormulaC24H35N3O3S
Molecular Weight445.63 g/mol
Exact Mass445.24
IUPAC Name(4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
SMILESO=C(c1cc2c(s1)CC[C@@H](C(=O)N1CCN(C3CCCCC3)CC1)C2)N1CCOCC1
InChIInChI=1S/C24H35N3O3S/c28-23(26-10-8-25(9-11-26)20-4-2-1-3-5-20)18-6-7-21-19(16-18)17-22(31-21)24(29)27-12-14-30-15-13-27/h17-18,20H,1-16H2/t18-/m1/s1
InChIKeyJGVOFQTVGXHEMN-GOSISDBHSA-N
XLogP2.80
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.63
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 53187893
[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-piperidin-1-ylmethanone
CID 71836587
(4-cyclopentylpiperazin-1-yl)-[2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 53187799
piperidin-1-yl-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836586
(4-butylpiperazin-1-yl)-[2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone
CID 71836388
(5S)-N-cyclohexyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109227
N-cyclohexyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53188087
[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 95108747
N-methyl-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 53187846
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666
ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
CID 95109226
(5R)-N-cyclohexyl-2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carboxamide
CID 95109208

Frequently Asked Questions

What is the IUPAC name of (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
The IUPAC name of (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone (CID 95108792) is (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone.
What is the SMILES notation for (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
The canonical SMILES for (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone is O=C(c1cc2c(s1)CC[C@@H](C(=O)N1CCN(C3CCCCC3)CC1)C2)N1CCOCC1.
What is the InChIKey of (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
The InChIKey is JGVOFQTVGXHEMN-GOSISDBHSA-N. The full InChI is InChI=1S/C24H35N3O3S/c28-23(26-10-8-25(9-11-26)20-4-2-1-3-5-20)18-6-7-21-19(16-18)17-22(31-21)24(29)27-12-14-30-15-13-27/h17-18,20H,1-16H2/t18-/m1/s1.
What are the key properties of (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone?
(4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone has a molecular weight of 445.63 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclohexylpiperazin-1-yl)-[(5R)-2-(morpholine-4-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]methanone is sourced from PubChem (CID 95108792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).