2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid

C21H31N3O4S — CID 162966155

IUPAC2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@@H]2CN(C(=O)c3cccs3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C21H31N3O4S/c1-16(25)23-8-3-7-22(11-12-23)9-5-18-15-24(10-6-17(18)14-20(26)27)21(28)19-4-2-13-29-19/h2,4,13,17-18H,3,5-12,14-15H2,1H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyBSKSIGJEKNPIHI-ZWKOTPCHSA-N
MW421.56 g/mol
LogP2.25
Rot. Bonds6

About 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid

2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid (PubChem CID 162966155) has the molecular formula C21H31N3O4S and a molecular weight of 421.56 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
PubChem CID162966155
Molecular FormulaC21H31N3O4S
Molecular Weight421.56 g/mol
Exact Mass421.20
IUPAC Name2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
SMILESCC(=O)N1CCCN(CC[C@@H]2CN(C(=O)c3cccs3)CC[C@H]2CC(=O)O)CC1
InChIInChI=1S/C21H31N3O4S/c1-16(25)23-8-3-7-22(11-12-23)9-5-18-15-24(10-6-17(18)14-20(26)27)21(28)19-4-2-13-29-19/h2,4,13,17-18H,3,5-12,14-15H2,1H3,(H,26,27)/t17-,18+/m0/s1
InChIKeyBSKSIGJEKNPIHI-ZWKOTPCHSA-N
XLogP2.25
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25313142
2-[(3S,4S)-3-[2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 162807125
2-[3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74576902
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-(cyclohexylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959904
2-[1-(thiophene-2-carbonyl)piperidin-3-yl]acetic acid
CID 62690225
2-[1-acetyl-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]piperidin-4-yl]acetic acid
CID 74576998
2-[1-(4-methoxybenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 74576810
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968
(3R)-1-(thiophene-2-carbonyl)piperidine-3-carboxylic acid
CID 858666
2-[(3R,4S)-3-[(6,7-dimethoxy-3,4-dihydroisoquinolin-1-yl)methyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid
CID 51136610
N,N-diethyl-2-[4-[1-(thiophene-2-carbonyl)piperidine-3-carbonyl]-1,4-diazepan-1-yl]acetamide
CID 55642349
3-(4-acetylpiperazin-1-yl)-1-thiophen-2-ylpropan-1-one
CID 82122856

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid (CID 162966155) is 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid is CC(=O)N1CCCN(CC[C@@H]2CN(C(=O)c3cccs3)CC[C@H]2CC(=O)O)CC1.
What is the InChIKey of 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid?
The InChIKey is BSKSIGJEKNPIHI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H31N3O4S/c1-16(25)23-8-3-7-22(11-12-23)9-5-18-15-24(10-6-17(18)14-20(26)27)21(28)19-4-2-13-29-19/h2,4,13,17-18H,3,5-12,14-15H2,1H3,(H,26,27)/t17-,18+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid?
2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid has a molecular weight of 421.56 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[2-(4-acetyl-1,4-diazepan-1-yl)ethyl]-1-(thiophene-2-carbonyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 162966155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).