methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate

C24H33N5O3S — CID 18969424

IUPACmethyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N(Cc2cccnc2)C(=O)c2nnc(C3CCNCC3)s2)CC1
InChIInChI=1S/C24H33N5O3S/c1-32-21(30)9-6-17-4-7-20(8-5-17)29(16-18-3-2-12-26-15-18)24(31)23-28-27-22(33-23)19-10-13-25-14-11-19/h2-3,12,15,17,19-20,25H,4-11,13-14,16H2,1H3
InChIKeyJWXHLDANXAMUMP-UHFFFAOYSA-N
MW471.63 g/mol
LogP3.55
Rot. Bonds8

About methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate

methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate (PubChem CID 18969424) has the molecular formula C24H33N5O3S and a molecular weight of 471.63 g/mol. Its IUPAC name is methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate
PubChem CID18969424
Molecular FormulaC24H33N5O3S
Molecular Weight471.63 g/mol
Exact Mass471.23
IUPAC Namemethyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate
SMILESCOC(=O)CCC1CCC(N(Cc2cccnc2)C(=O)c2nnc(C3CCNCC3)s2)CC1
InChIInChI=1S/C24H33N5O3S/c1-32-21(30)9-6-17-4-7-20(8-5-17)29(16-18-3-2-12-26-15-18)24(31)23-28-27-22(33-23)19-10-13-25-14-11-19/h2-3,12,15,17,19-20,25H,4-11,13-14,16H2,1H3
InChIKeyJWXHLDANXAMUMP-UHFFFAOYSA-N
XLogP3.55
TPSA97.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.63
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate
CID 18969401
N-cyclopropyl-2-(cyclopropylmethylamino)-N-(pyridin-3-ylmethyl)acetamide
CID 54869938
2-tert-butyl-N-cyclopropyl-N-(pyridin-3-ylmethyl)-1,3-thiazole-5-carboxamide
CID 47076770
methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]cyclohexyl]propanoate
CID 18969415
methyl 4-[cyclopropyl(pyridin-3-ylmethyl)sulfamoyl]butanoate
CID 61460740
cyclohexyl 2-[4-[piperidin-4-yl(pyridin-3-ylmethyl)carbamoyl]phenoxy]acetate
CID 15380716
2-hydroxyethyl N-cyclopropyl-N-(pyridin-3-ylmethyl)carbamate
CID 79346079
(111C)methyl 3-pyridin-3-ylpropanoate
CID 11816043
2-bromo-N-cyclopropyl-3-methyl-N-(pyridin-3-ylmethyl)butanamide
CID 54874663
methyl 3-[methyl(pyridin-3-ylmethyl)amino]-3-oxopropanoate
CID 115174424
2,4-diamino-N-cyclopropyl-N-(pyridin-3-ylmethyl)benzamide
CID 61139944
(3S)-N-cyclopropyl-N-(pyridin-3-ylmethyl)piperidine-3-carboxamide
CID 81129166

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate?
The IUPAC name of methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate (CID 18969424) is methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate.
What is the SMILES notation for methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate?
The canonical SMILES for methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate is COC(=O)CCC1CCC(N(Cc2cccnc2)C(=O)c2nnc(C3CCNCC3)s2)CC1.
What is the InChIKey of methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate?
The InChIKey is JWXHLDANXAMUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3S/c1-32-21(30)9-6-17-4-7-20(8-5-17)29(16-18-3-2-12-26-15-18)24(31)23-28-27-22(33-23)19-10-13-25-14-11-19/h2-3,12,15,17,19-20,25H,4-11,13-14,16H2,1H3.
What are the key properties of methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate?
methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate has a molecular weight of 471.63 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)-(pyridin-3-ylmethyl)amino]cyclohexyl]propanoate is sourced from PubChem (CID 18969424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).