2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

C20H26FN2OS+ — CID 8680042

IUPAC2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESO=C(C[NH+]1CCCCCCC1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H25FN2OS/c21-17-10-8-16(9-11-17)20(18-7-6-14-25-18)22-19(24)15-23-12-4-2-1-3-5-13-23/h6-11,14,20H,1-5,12-13,15H2,(H,22,24)/p+1/t20-/m0/s1
InChIKeyNCVZXCCKNWNUGZ-FQEVSTJZSA-O
MW361.51 g/mol
LogP2.94
Rot. Bonds5

About 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide

2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (PubChem CID 8680042) has the molecular formula C20H26FN2OS+ and a molecular weight of 361.51 g/mol. Its IUPAC name is 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.

Molecular Properties

Compound Name2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
PubChem CID8680042
Molecular FormulaC20H26FN2OS+
Molecular Weight361.51 g/mol
Exact Mass361.17
IUPAC Name2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
SMILESO=C(C[NH+]1CCCCCCC1)N[C@@H](c1ccc(F)cc1)c1cccs1
InChIInChI=1S/C20H25FN2OS/c21-17-10-8-16(9-11-17)20(18-7-6-14-25-18)22-19(24)15-23-12-4-2-1-3-5-13-23/h6-11,14,20H,1-5,12-13,15H2,(H,22,24)/p+1/t20-/m0/s1
InChIKeyNCVZXCCKNWNUGZ-FQEVSTJZSA-O
XLogP2.94
TPSA33.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)acetamide
CID 8618212
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(2,3,4,5,6-pentafluorophenyl)acetamide
CID 18279784
N-[(R)-phenyl(thiophen-2-yl)methyl]-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]acetamide
CID 8834872
N-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]-2,2-dimethylpropanamide
CID 40820713
[2-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl] 1-hydroxycyclohexane-1-carboxylate
CID 46684776
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 41099331
1-[2-oxo-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethyl]piperidin-1-ium-4-carboxamide
CID 8557506
N-[(4-fluorophenyl)-thiophen-2-ylmethyl]-4-(methylamino)butanamide
CID 61258454
N-(4-fluorophenyl)-2-[4-[2-[[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30622575
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide
CID 46566131
N-[3-[[(4-fluorophenyl)-thiophen-2-ylmethyl]amino]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589785
N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]-2-(4-oxo-1,3-thiazolidin-3-yl)acetamide
CID 41099176

Frequently Asked Questions

What is the IUPAC name of 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The IUPAC name of 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide (CID 8680042) is 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide.
What is the SMILES notation for 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The canonical SMILES for 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is O=C(C[NH+]1CCCCCCC1)N[C@@H](c1ccc(F)cc1)c1cccs1.
What is the InChIKey of 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
The InChIKey is NCVZXCCKNWNUGZ-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H25FN2OS/c21-17-10-8-16(9-11-17)20(18-7-6-14-25-18)22-19(24)15-23-12-4-2-1-3-5-13-23/h6-11,14,20H,1-5,12-13,15H2,(H,22,24)/p+1/t20-/m0/s1.
What are the key properties of 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide?
2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide has a molecular weight of 361.51 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azocan-1-ium-1-yl)-N-[(S)-(4-fluorophenyl)-thiophen-2-ylmethyl]acetamide is sourced from PubChem (CID 8680042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).