[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C21H24N2O3S — CID 48692245

IUPAC[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc4c(cc3O)CCCC4)CC2)s1
InChIInChI=1S/C21H24N2O3S/c1-14-6-7-19(27-14)21(26)23-10-8-22(9-11-23)20(25)17-12-15-4-2-3-5-16(15)13-18(17)24/h6-7,12-13,24H,2-5,8-11H2,1H3
InChIKeyBDWBHOHOTOANCA-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.24
Rot. Bonds2

About [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 48692245) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID48692245
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3cc4c(cc3O)CCCC4)CC2)s1
InChIInChI=1S/C21H24N2O3S/c1-14-6-7-19(27-14)21(26)23-10-8-22(9-11-23)20(25)17-12-15-4-2-3-5-16(15)13-18(17)24/h6-7,12-13,24H,2-5,8-11H2,1H3
InChIKeyBDWBHOHOTOANCA-UHFFFAOYSA-N
XLogP3.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methylthiophen-2-yl)-piperidin-1-ylmethanone
CID 22375343
(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-(5-methylthiophen-2-yl)methanone
CID 56819339
[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 48691660
N,N-diethyl-4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazine-1-carboxamide
CID 48691697
[4-(5-amino-2-methylbenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone;hydrochloride
CID 120625090
[4-(2,4-dichloro-5-fluorobenzoyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 52719292
(5-methylthiophen-2-yl)-morpholin-4-ylmethanone
CID 59130289
[4-(aminomethyl)phenyl]-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methanone;hydrochloride
CID 119301454
[4-(methylamino)piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 119561429
4-[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-4-oxobutanamide
CID 155937619
[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]-pyrrolidin-3-ylmethanone
CID 119745421
[4-[5-(2,3-dihydro-1,4-benzodioxin-6-yl)thiophene-2-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976994

Frequently Asked Questions

What is the IUPAC name of [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 48692245) is [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3cc4c(cc3O)CCCC4)CC2)s1.
What is the InChIKey of [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is BDWBHOHOTOANCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-14-6-7-19(27-14)21(26)23-10-8-22(9-11-23)20(25)17-12-15-4-2-3-5-16(15)13-18(17)24/h6-7,12-13,24H,2-5,8-11H2,1H3.
What are the key properties of [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 384.50 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonyl)piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 48692245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).