N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide

C22H31N3O2S — CID 31328827

IUPACN-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H31N3O2S/c26-20(25-5-3-24(4-6-25)15-19-2-1-7-28-19)14-23-21(27)22-11-16-8-17(12-22)10-18(9-16)13-22/h1-2,7,16-18H,3-6,8-15H2,(H,23,27)
InChIKeySVFLZHWDUBETJU-UHFFFAOYSA-N
MW401.58 g/mol
LogP2.72
Rot. Bonds5

About N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide

N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide (PubChem CID 31328827) has the molecular formula C22H31N3O2S and a molecular weight of 401.58 g/mol. Its IUPAC name is N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
PubChem CID31328827
Molecular FormulaC22H31N3O2S
Molecular Weight401.58 g/mol
Exact Mass401.21
IUPAC NameN-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C22H31N3O2S/c26-20(25-5-3-24(4-6-25)15-19-2-1-7-28-19)14-23-21(27)22-11-16-8-17(12-22)10-18(9-16)13-22/h1-2,7,16-18H,3-6,8-15H2,(H,23,27)
InChIKeySVFLZHWDUBETJU-UHFFFAOYSA-N
XLogP2.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.58
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]adamantane-1-carboxamide
CID 7964496
N-(thiophen-2-ylmethyl)adamantane-1-carboxamide
CID 2805256
2-(propan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671249
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 38910053
2-(butan-2-ylamino)-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 60671567
2-sulfanyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 146037585
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 54869397
3-amino-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119834140
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 32772042
methyl 4-oxo-4-[4-(thiophen-2-ylmethyl)piperazin-1-yl]butanoate
CID 110709188
3-amino-3-phenyl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 119952779
2-piperidin-3-yl-1-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethanone
CID 62675440

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide (CID 31328827) is N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is SVFLZHWDUBETJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S/c26-20(25-5-3-24(4-6-25)15-19-2-1-7-28-19)14-23-21(27)22-11-16-8-17(12-22)10-18(9-16)13-22/h1-2,7,16-18H,3-6,8-15H2,(H,23,27).
What are the key properties of N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 401.58 g/mol, XLogP of 2.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 31328827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).