2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

C20H29N5O3S2 — CID 125052572

IUPAC2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)s1
InChIInChI=1S/C20H29N5O3S2/c1-13(2)18(26)21-19-22-23-20(29-19)30(27,28)24-15(4)16-7-9-17(10-8-16)25-11-5-6-14(3)12-25/h7-10,13-15,24H,5-6,11-12H2,1-4H3,(H,21,22,26)/t14-,15-/m0/s1
InChIKeyILQJJZFERCRFEA-GJZGRUSLSA-N
MW451.62 g/mol
LogP3.41
Rot. Bonds7

About 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide

2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (PubChem CID 125052572) has the molecular formula C20H29N5O3S2 and a molecular weight of 451.62 g/mol. Its IUPAC name is 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
PubChem CID125052572
Molecular FormulaC20H29N5O3S2
Molecular Weight451.62 g/mol
Exact Mass451.17
IUPAC Name2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)s1
InChIInChI=1S/C20H29N5O3S2/c1-13(2)18(26)21-19-22-23-20(29-19)30(27,28)24-15(4)16-7-9-17(10-8-16)25-11-5-6-14(3)12-25/h7-10,13-15,24H,5-6,11-12H2,1-4H3,(H,21,22,26)/t14-,15-/m0/s1
InChIKeyILQJJZFERCRFEA-GJZGRUSLSA-N
XLogP3.41
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.62
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

2-methyl-N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133178605
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
2-chloro-N-[5-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 133185016
N-[5-[[4-(3-methylpiperidin-1-yl)phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide
CID 133228886
4-methyl-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100698955
4-chloro-N-[5-[[4-[(3R)-3-methylpiperidin-1-yl]phenyl]methylsulfamoyl]-1,3,4-thiadiazol-2-yl]benzamide
CID 100715371
N-[5-[[(1S)-1-phenylethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 133187007
N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]-3-(methylsulfamoyl)benzamide
CID 100622287
N-[5-[[(1S)-1-(4-methoxyphenyl)ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]acetamide
CID 100755260
N-[5-[1-(2-methoxyphenyl)ethylsulfamoyl]-1,3,4-thiadiazol-2-yl]-2-methylpropanamide
CID 133199425
2-(4-ethylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125054369
2-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]acetamide
CID 125044027

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide (CID 125052572) is 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is CC(C)C(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)c2ccc(N3CCC[C@H](C)C3)cc2)s1.
What is the InChIKey of 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
The InChIKey is ILQJJZFERCRFEA-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H29N5O3S2/c1-13(2)18(26)21-19-22-23-20(29-19)30(27,28)24-15(4)16-7-9-17(10-8-16)25-11-5-6-14(3)12-25/h7-10,13-15,24H,5-6,11-12H2,1-4H3,(H,21,22,26)/t14-,15-/m0/s1.
What are the key properties of 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide?
2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide has a molecular weight of 451.62 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-[[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]sulfamoyl]-1,3,4-thiadiazol-2-yl]propanamide is sourced from PubChem (CID 125052572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).