2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium

C19H29N2OS+ — CID 8859374

IUPAC2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
SMILESC[C@@H]([NH2+]C1C2CC3CC(C2)CC1C3)C(=O)NCCc1cccs1
InChIInChI=1S/C19H28N2OS/c1-12(19(22)20-5-4-17-3-2-6-23-17)21-18-15-8-13-7-14(10-15)11-16(18)9-13/h2-3,6,12-16,18,21H,4-5,7-11H2,1H3,(H,20,22)/p+1/t12-,13?,14?,15?,16?,18?/m1/s1
InChIKeyDJUGREAOYXKUGX-XKMJEZSVSA-O
MW333.52 g/mol
LogP2.18
Rot. Bonds6

About 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium

2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium (PubChem CID 8859374) has the molecular formula C19H29N2OS+ and a molecular weight of 333.52 g/mol. Its IUPAC name is 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium.

Molecular Properties

Compound Name2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
PubChem CID8859374
Molecular FormulaC19H29N2OS+
Molecular Weight333.52 g/mol
Exact Mass333.20
IUPAC Name2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium
SMILESC[C@@H]([NH2+]C1C2CC3CC(C2)CC1C3)C(=O)NCCc1cccs1
InChIInChI=1S/C19H28N2OS/c1-12(19(22)20-5-4-17-3-2-6-23-17)21-18-15-8-13-7-14(10-15)11-16(18)9-13/h2-3,6,12-16,18,21H,4-5,7-11H2,1H3,(H,20,22)/p+1/t12-,13?,14?,15?,16?,18?/m1/s1
InChIKeyDJUGREAOYXKUGX-XKMJEZSVSA-O
XLogP2.18
TPSA45.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3,5-dimethylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 75858751
2-methyl-N-[2-[[N'-methyl-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]propanamide
CID 111350666
2-(4-ethylpiperazin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 75858737
N'-(2-thiophen-2-ylethyl)oxamide
CID 115192053
(2S)-2-(2,6-dichlorophenyl)sulfanyl-N-(2-thiophen-2-ylethyl)propanamide
CID 8621528
2-amino-2-phenyl-N-(2-thiophen-2-ylethyl)acetamide
CID 24704735
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-thiophen-2-ylethyl)propanamide;hydrochloride
CID 120774618
2-(1-adamantyl)-N-(thiophen-2-ylmethyl)propanamide
CID 91580682
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159
2-[(2-hydroxy-2-methylpropyl)-methylamino]-N-(2-thiophen-2-ylethyl)propanamide
CID 111750360
(2S)-2-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]-N-(2-thiophen-2-ylethyl)propanamide
CID 9036914
3-methyl-2-[(2-thiophen-2-ylethylcarbamoylamino)methyl]butanoic acid
CID 65218687

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
The IUPAC name of 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium (CID 8859374) is 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium.
What is the SMILES notation for 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
The canonical SMILES for 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium is C[C@@H]([NH2+]C1C2CC3CC(C2)CC1C3)C(=O)NCCc1cccs1.
What is the InChIKey of 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
The InChIKey is DJUGREAOYXKUGX-XKMJEZSVSA-O. The full InChI is InChI=1S/C19H28N2OS/c1-12(19(22)20-5-4-17-3-2-6-23-17)21-18-15-8-13-7-14(10-15)11-16(18)9-13/h2-3,6,12-16,18,21H,4-5,7-11H2,1H3,(H,20,22)/p+1/t12-,13?,14?,15?,16?,18?/m1/s1.
What are the key properties of 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium?
2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium has a molecular weight of 333.52 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl-[(2R)-1-oxo-1-(2-thiophen-2-ylethylamino)propan-2-yl]azanium is sourced from PubChem (CID 8859374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).