3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one

C23H34N4O2S — CID 7337544

IUPAC3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC[C@@H](C)N(CCC(=O)N1CCC(C)CC1)c1nc(Cc2cccc(OC)c2)ns1
InChIInChI=1S/C23H34N4O2S/c1-5-18(3)27(14-11-22(28)26-12-9-17(2)10-13-26)23-24-21(25-30-23)16-19-7-6-8-20(15-19)29-4/h6-8,15,17-18H,5,9-14,16H2,1-4H3/t18-/m1/s1
InChIKeyWEQCVURTHUKMFU-GOSISDBHSA-N
MW430.62 g/mol
LogP4.39
Rot. Bonds9

About 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one

3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one (PubChem CID 7337544) has the molecular formula C23H34N4O2S and a molecular weight of 430.62 g/mol. Its IUPAC name is 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
PubChem CID7337544
Molecular FormulaC23H34N4O2S
Molecular Weight430.62 g/mol
Exact Mass430.24
IUPAC Name3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
SMILESCC[C@@H](C)N(CCC(=O)N1CCC(C)CC1)c1nc(Cc2cccc(OC)c2)ns1
InChIInChI=1S/C23H34N4O2S/c1-5-18(3)27(14-11-22(28)26-12-9-17(2)10-13-26)23-24-21(25-30-23)16-19-7-6-8-20(15-19)29-4/h6-8,15,17-18H,5,9-14,16H2,1-4H3/t18-/m1/s1
InChIKeyWEQCVURTHUKMFU-GOSISDBHSA-N
XLogP4.39
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.62
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one with MolForge

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Related Compounds

3-[butan-2-yl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 46124511
3-[butyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one
CID 7271100
1-(4-ethylpiperazin-1-yl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propan-1-one
CID 3967227
[(2S)-1-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]pyrrolidin-2-yl]-(4-methylpiperidin-1-yl)methanone
CID 7235054
2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]-1-piperidin-1-ylethanone
CID 4035762
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[2-methoxyethyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]propan-1-one
CID 4261716
N-(3,3-diphenylpropyl)-3-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-propan-2-ylamino]propanamide
CID 3993422
1-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-[[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]-methylamino]ethanone
CID 4030479
3-(3-methoxyphenyl)-1-(4-propanoylpiperidin-1-yl)propan-1-one
CID 112536925
1-[4-(4-methoxyphenoxy)piperidin-1-yl]-3-(3-methoxyphenyl)propan-1-one
CID 110396864
1-[4-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 4638010
2-[benzyl-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-N-propan-2-ylacetamide
CID 3622092

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one (CID 7337544) is 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one is CC[C@@H](C)N(CCC(=O)N1CCC(C)CC1)c1nc(Cc2cccc(OC)c2)ns1.
What is the InChIKey of 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
The InChIKey is WEQCVURTHUKMFU-GOSISDBHSA-N. The full InChI is InChI=1S/C23H34N4O2S/c1-5-18(3)27(14-11-22(28)26-12-9-17(2)10-13-26)23-24-21(25-30-23)16-19-7-6-8-20(15-19)29-4/h6-8,15,17-18H,5,9-14,16H2,1-4H3/t18-/m1/s1.
What are the key properties of 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one?
3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one has a molecular weight of 430.62 g/mol, XLogP of 4.39, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-butan-2-yl]-[3-[(3-methoxyphenyl)methyl]-1,2,4-thiadiazol-5-yl]amino]-1-(4-methylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 7337544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).