[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

C22H36N4O5S3 — CID 166808702

IUPAC[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H]2C[C@@H](C3CCCCC3)CN(S(=O)(=O)c3ccc(CN)s3)C2)CC1
InChIInChI=1S/C22H36N4O5S3/c1-33(28,29)25-11-9-24(10-12-25)22(27)19-13-18(17-5-3-2-4-6-17)15-26(16-19)34(30,31)21-8-7-20(14-23)32-21/h7-8,17-19H,2-6,9-16,23H2,1H3/t18-,19+/m1/s1
InChIKeyOBHDYUOELFXODT-MOPGFXCFSA-N
MW532.75 g/mol
LogP1.52
Rot. Bonds6

About [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone

[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (PubChem CID 166808702) has the molecular formula C22H36N4O5S3 and a molecular weight of 532.75 g/mol. Its IUPAC name is [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
PubChem CID166808702
Molecular FormulaC22H36N4O5S3
Molecular Weight532.75 g/mol
Exact Mass532.18
IUPAC Name[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
SMILESCS(=O)(=O)N1CCN(C(=O)[C@H]2C[C@@H](C3CCCCC3)CN(S(=O)(=O)c3ccc(CN)s3)C2)CC1
InChIInChI=1S/C22H36N4O5S3/c1-33(28,29)25-11-9-24(10-12-25)22(27)19-13-18(17-5-3-2-4-6-17)15-26(16-19)34(30,31)21-8-7-20(14-23)32-21/h7-8,17-19H,2-6,9-16,23H2,1H3/t18-,19+/m1/s1
InChIKeyOBHDYUOELFXODT-MOPGFXCFSA-N
XLogP1.52
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.75
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-piperidin-1-ylmethanone
CID 175837157
[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-phenylpiperidin-3-yl]-morpholin-4-ylmethanone
CID 166794029
methyl 1-(5-bromothiophen-2-yl)sulfonyl-5-cyclohexylpiperidine-3-carboxylate
CID 166793999
2-[5-(4-methylsulfonylpiperazin-1-yl)sulfonylthiophen-2-yl]ethanamine
CID 62992395
[4-[5-(aminomethyl)thiophen-2-yl]sulfonylmorpholin-2-yl]methanol
CID 81204690
N-[1-[5-(aminomethyl)thiophen-2-yl]sulfonylpiperidin-4-yl]acetamide
CID 106266502
[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]-(oxan-4-yl)methanone
CID 31137350
[4-(5-chlorothiophen-2-yl)sulfonyl-1,4-diazepan-1-yl]-cyclopropylmethanone
CID 110797097
[(3S,5S)-1-[[6-(aminomethyl)-2-pyridinyl]sulfonyl]-5-phenylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone
CID 166808760
1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-6-methylpiperidine-3-carboxamide
CID 106266279
1-(4-aminopiperidin-1-yl)-2-(5-piperidin-1-ylsulfonylthiophen-2-yl)ethanone
CID 119375493
N-(2-aminoethyl)-1-(5-ethylthiophen-2-yl)sulfonylpiperidine-3-carboxamide
CID 119971441

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The IUPAC name of [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone (CID 166808702) is [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone.
What is the SMILES notation for [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The canonical SMILES for [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is CS(=O)(=O)N1CCN(C(=O)[C@H]2C[C@@H](C3CCCCC3)CN(S(=O)(=O)c3ccc(CN)s3)C2)CC1.
What is the InChIKey of [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
The InChIKey is OBHDYUOELFXODT-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H36N4O5S3/c1-33(28,29)25-11-9-24(10-12-25)22(27)19-13-18(17-5-3-2-4-6-17)15-26(16-19)34(30,31)21-8-7-20(14-23)32-21/h7-8,17-19H,2-6,9-16,23H2,1H3/t18-,19+/m1/s1.
What are the key properties of [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone?
[(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone has a molecular weight of 532.75 g/mol, XLogP of 1.52, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-1-[5-(aminomethyl)thiophen-2-yl]sulfonyl-5-cyclohexylpiperidin-3-yl]-(4-methylsulfonylpiperazin-1-yl)methanone is sourced from PubChem (CID 166808702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).