1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

C22H30N2O2S — CID 171139730

IUPAC1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C22H30N2O2S/c25-13-17-12-20(27-14-17)1-2-21(26)23-3-5-24(6-4-23)22-18-8-15-7-16(10-18)11-19(22)9-15/h1-2,12,14-16,18-19,22,25H,3-11,13H2
InChIKeyBGBXCZMWDPSGTE-UHFFFAOYSA-N
MW386.56 g/mol
LogP3.22
Rot. Bonds4

About 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one

1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (PubChem CID 171139730) has the molecular formula C22H30N2O2S and a molecular weight of 386.56 g/mol. Its IUPAC name is 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
PubChem CID171139730
Molecular FormulaC22H30N2O2S
Molecular Weight386.56 g/mol
Exact Mass386.20
IUPAC Name1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cc(CO)cs1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C22H30N2O2S/c25-13-17-12-20(27-14-17)1-2-21(26)23-3-5-24(6-4-23)22-18-8-15-7-16(10-18)11-19(22)9-15/h1-2,12,14-16,18-19,22,25H,3-11,13H2
InChIKeyBGBXCZMWDPSGTE-UHFFFAOYSA-N
XLogP3.22
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.56
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(4-azatricyclo[4.3.1.13,8]undecan-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139357
1-[4-(furan-3-carbonyl)-1,4-diazepan-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139510
3-[4-(hydroxymethyl)thiophen-2-yl]-1-(4-hydroxy-1,2-oxazolidin-2-yl)prop-2-en-1-one
CID 171139940
9-[3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enoyl]-3-methyl-1-oxa-3,9-diazaspiro[4.6]undecan-2-one
CID 171139978
1-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139322
[4-(2-adamantyl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 764441
1-[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one
CID 171139695
1-[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 75430049
1-[3-(4-bromothiophen-2-yl)prop-2-enoyl]piperidine-4-carboxylic acid
CID 91943340
N-[1-(benzenesulfonyl)piperidin-4-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-enamide
CID 171139963
3-[4-(hydroxymethyl)thiophen-2-yl]-N-methyl-N-(3-pyrrolidin-1-ylpropyl)prop-2-enamide
CID 171139543
(E)-3-(4-bromothiophen-2-yl)-1-[4-(methoxymethyl)piperidin-1-yl]prop-2-en-1-one
CID 75407941

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one (CID 171139730) is 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is O=C(C=Cc1cc(CO)cs1)N1CCN(C2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
The InChIKey is BGBXCZMWDPSGTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2S/c25-13-17-12-20(27-14-17)1-2-21(26)23-3-5-24(6-4-23)22-18-8-15-7-16(10-18)11-19(22)9-15/h1-2,12,14-16,18-19,22,25H,3-11,13H2.
What are the key properties of 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one?
1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one has a molecular weight of 386.56 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-adamantyl)piperazin-1-yl]-3-[4-(hydroxymethyl)thiophen-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171139730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).