N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride

C28H36ClN5O4S2 — CID 10312305

IUPACN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2cnsn2)c2ccccc2)CC1.Cl
InChIInChI=1S/C28H35N5O4S2.ClH/c1-3-33(27(34)19-21-9-11-24(12-10-21)39(2,36)37)23-13-16-32(17-14-23)18-15-25(22-7-5-4-6-8-22)30-28(35)26-20-29-38-31-26;/h4-12,20,23,25H,3,13-19H2,1-2H3,(H,30,35);1H/t25-;/m0./s1
InChIKeyOCGNNSOZLFZEQD-UQIIZPHYSA-N
MW606.21 g/mol
LogP3.78
Rot. Bonds11

About N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride

N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride (PubChem CID 10312305) has the molecular formula C28H36ClN5O4S2 and a molecular weight of 606.21 g/mol. Its IUPAC name is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride
PubChem CID10312305
Molecular FormulaC28H36ClN5O4S2
Molecular Weight606.21 g/mol
Exact Mass605.19
IUPAC NameN-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride
SMILESCCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2cnsn2)c2ccccc2)CC1.Cl
InChIInChI=1S/C28H35N5O4S2.ClH/c1-3-33(27(34)19-21-9-11-24(12-10-21)39(2,36)37)23-13-16-32(17-14-23)18-15-25(22-7-5-4-6-8-22)30-28(35)26-20-29-38-31-26;/h4-12,20,23,25H,3,13-19H2,1-2H3,(H,30,35);1H/t25-;/m0./s1
InChIKeyOCGNNSOZLFZEQD-UQIIZPHYSA-N
XLogP3.78
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.21
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride (CID 10312305) is N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride is CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](NC(=O)c2cnsn2)c2ccccc2)CC1.Cl.
What is the InChIKey of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride?
The InChIKey is OCGNNSOZLFZEQD-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H35N5O4S2.ClH/c1-3-33(27(34)19-21-9-11-24(12-10-21)39(2,36)37)23-13-16-32(17-14-23)18-15-25(22-7-5-4-6-8-22)30-28(35)26-20-29-38-31-26;/h4-12,20,23,25H,3,13-19H2,1-2H3,(H,30,35);1H/t25-;/m0./s1.
What are the key properties of N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride?
N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride has a molecular weight of 606.21 g/mol, XLogP of 3.78, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-3-[4-[ethyl-[2-(4-methylsulfonylphenyl)acetyl]amino]piperidin-1-yl]-1-phenylpropyl]-1,2,5-thiadiazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 10312305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).