2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide

C17H22BrNOS — CID 112729654

IUPAC2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCc1cc(Br)cs1
InChIInChI=1S/C17H22BrNOS/c18-14-4-15(21-10-14)9-19-16(20)8-17-5-11-1-12(6-17)3-13(2-11)7-17/h4,10-13H,1-3,5-9H2,(H,19,20)
InChIKeyQTUYBPKFDXTDMQ-UHFFFAOYSA-N
MW368.34 g/mol
LogP4.73
Rot. Bonds4

About 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide

2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide (PubChem CID 112729654) has the molecular formula C17H22BrNOS and a molecular weight of 368.34 g/mol. Its IUPAC name is 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide.

Molecular Properties

Compound Name2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide
PubChem CID112729654
Molecular FormulaC17H22BrNOS
Molecular Weight368.34 g/mol
Exact Mass367.06
IUPAC Name2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide
SMILESO=C(CC12CC3CC(CC(C3)C1)C2)NCc1cc(Br)cs1
InChIInChI=1S/C17H22BrNOS/c18-14-4-15(21-10-14)9-19-16(20)8-17-5-11-1-12(6-17)3-13(2-11)7-17/h4,10-13H,1-3,5-9H2,(H,19,20)
InChIKeyQTUYBPKFDXTDMQ-UHFFFAOYSA-N
XLogP4.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-aminocyclopentyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide
CID 64676894
1-[2-[(4-bromothiophen-2-yl)methylamino]-2-oxoethyl]cycloheptane-1-carboxylic acid
CID 61060372
N-[(4-bromothiophen-2-yl)methyl]-2-[1-(methylamino)cyclohexyl]acetamide
CID 65242573
N-[(4-bromothiophen-2-yl)methyl]cyclopropanecarboxamide
CID 47250199
1-[(4-bromothiophen-2-yl)methyl]-3-methylurea
CID 23548634
2-(3-bromo-1-adamantyl)-N-(thiophen-2-ylmethyl)acetamide
CID 4814345
2-(1-adamantyl)-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 131949848
2-(1-adamantyl)-N-[2-(3-bromoanilino)-2-oxoethyl]acetamide
CID 9341253
2-(1-adamantyl)-N-[(3-chlorophenyl)methyl]acetamide
CID 2741139
2-(1-adamantyl)-N-[(2-chlorophenyl)methyl]acetamide
CID 8934558
N-[(4-bromothiophen-2-yl)methyl]dodecanamide
CID 65426710
1-[(4-bromothiophen-2-yl)methyl]-3-(3-hydroxypropyl)urea
CID 110894395

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide?
The IUPAC name of 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide (CID 112729654) is 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide.
What is the SMILES notation for 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide?
The canonical SMILES for 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide is O=C(CC12CC3CC(CC(C3)C1)C2)NCc1cc(Br)cs1.
What is the InChIKey of 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide?
The InChIKey is QTUYBPKFDXTDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNOS/c18-14-4-15(21-10-14)9-19-16(20)8-17-5-11-1-12(6-17)3-13(2-11)7-17/h4,10-13H,1-3,5-9H2,(H,19,20).
What are the key properties of 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide?
2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide has a molecular weight of 368.34 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N-[(4-bromothiophen-2-yl)methyl]acetamide is sourced from PubChem (CID 112729654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).