(3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol

C21H24N4O2S — CID 58146868

IUPAC(3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESOCc1nnc(-c2cnc3c(c2NC2[C@@H]4CC5C[C@H]2CC(O)(C5)C4)C=CC3)s1
InChIInChI=1S/C21H24N4O2S/c26-10-17-24-25-20(28-17)15-9-22-16-3-1-2-14(16)19(15)23-18-12-4-11-5-13(18)8-21(27,6-11)7-12/h1-2,9,11-13,18,26-27H,3-8,10H2,(H,22,23)/t11?,12-,13+,18?,21?
InChIKeyMKZHWTCAFVUHTK-LGXLZUNNSA-N
MW396.52 g/mol
LogP3.01
Rot. Bonds4

About (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol

(3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (PubChem CID 58146868) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.

Molecular Properties

Compound Name(3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
PubChem CID58146868
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name(3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
SMILESOCc1nnc(-c2cnc3c(c2NC2[C@@H]4CC5C[C@H]2CC(O)(C5)C4)C=CC3)s1
InChIInChI=1S/C21H24N4O2S/c26-10-17-24-25-20(28-17)15-9-22-16-3-1-2-14(16)19(15)23-18-12-4-11-5-13(18)8-21(27,6-11)7-12/h1-2,9,11-13,18,26-27H,3-8,10H2,(H,22,23)/t11?,12-,13+,18?,21?
InChIKeyMKZHWTCAFVUHTK-LGXLZUNNSA-N
XLogP3.01
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol 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

4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 76659220
4-[[3-(morpholin-4-ylmethyl)-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol
CID 58146877
1-[5-[4-[[(1R,3S)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazol-3-yl]-3-(1-methylpiperidin-4-yl)propan-1-one
CID 58146563
[(3R,5S)-4-[[3-(2,3-dihydro-1,3,4-oxadiazol-5-yl)-7H-cyclopenta[b]pyridin-4-yl]amino]-1-adamantyl]methanol
CID 123428328
4-[[(1R,3S)-5-bromo-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 58146299
6-[4-[5-[4-[(5-hydroxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridin-3-yl]-1,2,4-oxadiazole-3-carbonyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 58146548
1-[4-(2-adamantylamino)-7H-cyclopenta[b]pyridin-3-yl]ethanone
CID 58146624
4-[[5-(3-cyanoazetidine-1-carbonyl)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 58146810
5-[(dimethylamino)methyl]-4-[[(1S,3R)-5-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carbonitrile
CID 58146831
benzyl 4-[[5-(2-cyanoethoxy)-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxylate
CID 58146771
4-[[(1R,2R,3R,4R,5S)-4-hydroxy-2-adamantyl]amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 123749490
4-[(5-hydroxy-2-adamantyl)amino]-N-propan-2-yl-7H-cyclopenta[b]pyridine-3-carboxamide;4-[(5-hydroxy-2-adamantyl)amino]-1-propan-2-ylpyrrolo[2,3-b]pyridine-5-carboxamide;4-[(5-hydroxy-2-adamantyl)-propan-2-ylamino]-7H-cyclopenta[b]pyridine-3-carboxamide;4-[(5-propan-2-yloxy-2-adamantyl)amino]-7H-cyclopenta[b]pyridine-3-carboxamide
CID 165068134

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The IUPAC name of (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol (CID 58146868) is (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol.
What is the SMILES notation for (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The canonical SMILES for (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is OCc1nnc(-c2cnc3c(c2NC2[C@@H]4CC5C[C@H]2CC(O)(C5)C4)C=CC3)s1.
What is the InChIKey of (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
The InChIKey is MKZHWTCAFVUHTK-LGXLZUNNSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-10-17-24-25-20(28-17)15-9-22-16-3-1-2-14(16)19(15)23-18-12-4-11-5-13(18)8-21(27,6-11)7-12/h1-2,9,11-13,18,26-27H,3-8,10H2,(H,22,23)/t11?,12-,13+,18?,21?.
What are the key properties of (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol?
(3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol has a molecular weight of 396.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-4-[[3-[5-(hydroxymethyl)-1,3,4-thiadiazol-2-yl]-7H-cyclopenta[b]pyridin-4-yl]amino]adamantan-1-ol is sourced from PubChem (CID 58146868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).