(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide

C23H34N4O4S2 — CID 26424151

IUPAC(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)s1
InChIInChI=1S/C23H34N4O4S2/c1-15-3-4-20(32-15)33(30,31)27-7-5-26(6-8-27)16(2)21(28)24-22(29)25-23-12-17-9-18(13-23)11-19(10-17)14-23/h3-4,16-19H,5-14H2,1-2H3,(H2,24,25,28,29)/t16-,17?,18?,19?,23?/m1/s1
InChIKeyZWKZSSDCOPDMGH-DNBYOKIBSA-N
MW494.68 g/mol
LogP2.55
Rot. Bonds5

About (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide

(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 26424151) has the molecular formula C23H34N4O4S2 and a molecular weight of 494.68 g/mol. Its IUPAC name is (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
PubChem CID26424151
Molecular FormulaC23H34N4O4S2
Molecular Weight494.68 g/mol
Exact Mass494.20
IUPAC Name(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)s1
InChIInChI=1S/C23H34N4O4S2/c1-15-3-4-20(32-15)33(30,31)27-7-5-26(6-8-27)16(2)21(28)24-22(29)25-23-12-17-9-18(13-23)11-19(10-17)14-23/h3-4,16-19H,5-14H2,1-2H3,(H2,24,25,28,29)/t16-,17?,18?,19?,23?/m1/s1
InChIKeyZWKZSSDCOPDMGH-DNBYOKIBSA-N
XLogP2.55
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-tert-butyl-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 17457260
(2S)-2-[4-[(2R)-1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperazin-1-yl]-N-cyclopropylpropanamide
CID 51928773
(2S)-2-[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-N-(methylcarbamoyl)propanamide
CID 9304383
(2S)-N-(1-adamantylcarbamoyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)propanamide
CID 29114565
(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide
CID 38629004
N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 17499638
(2S)-N-(1-adamantylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 9345941
(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 25479743
1-[1-(1-adamantylcarbamoylamino)-1-oxopropan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119908117
N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 42913646
N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55842605
N-tert-butyl-4-(5-methylthiophen-2-yl)sulfonylpiperazine-1-carboxamide
CID 110811127

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide (CID 26424151) is (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide is Cc1ccc(S(=O)(=O)N2CCN([C@H](C)C(=O)NC(=O)NC34CC5CC(CC(C5)C3)C4)CC2)s1.
What is the InChIKey of (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is ZWKZSSDCOPDMGH-DNBYOKIBSA-N. The full InChI is InChI=1S/C23H34N4O4S2/c1-15-3-4-20(32-15)33(30,31)27-7-5-26(6-8-27)16(2)21(28)24-22(29)25-23-12-17-9-18(13-23)11-19(10-17)14-23/h3-4,16-19H,5-14H2,1-2H3,(H2,24,25,28,29)/t16-,17?,18?,19?,23?/m1/s1.
What are the key properties of (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide?
(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 494.68 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 26424151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).