(3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol

C17H28N2OS — CID 29000867

IUPAC(3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1CN1CC[C@@H](N2CCCCCC2)[C@H](O)C1
InChIInChI=1S/C17H28N2OS/c1-14-7-11-21-17(14)13-18-10-6-15(16(20)12-18)19-8-4-2-3-5-9-19/h7,11,15-16,20H,2-6,8-10,12-13H2,1H3/t15-,16-/m1/s1
InChIKeyHRDCQGYGVBISIN-HZPDHXFCSA-N
MW308.49 g/mol
LogP2.87
Rot. Bonds3

About (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol

(3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol (PubChem CID 29000867) has the molecular formula C17H28N2OS and a molecular weight of 308.49 g/mol. Its IUPAC name is (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
PubChem CID29000867
Molecular FormulaC17H28N2OS
Molecular Weight308.49 g/mol
Exact Mass308.19
IUPAC Name(3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
SMILESCc1ccsc1CN1CC[C@@H](N2CCCCCC2)[C@H](O)C1
InChIInChI=1S/C17H28N2OS/c1-14-7-11-21-17(14)13-18-10-6-15(16(20)12-18)19-8-4-2-3-5-9-19/h7,11,15-16,20H,2-6,8-10,12-13H2,1H3/t15-,16-/m1/s1
InChIKeyHRDCQGYGVBISIN-HZPDHXFCSA-N
XLogP2.87
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.49
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-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

1-benzyl-4-piperidin-1-ylpiperidin-3-ol
CID 67311835
[1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 54793852
[(3R)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-yl]methanol
CID 129359759
[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]methanamine
CID 62068987
(3R,4R)-1-benzyl-4-pyrrolidin-1-ylpiperidin-3-ol
CID 67310310
1-[1-[(3-methylthiophen-2-yl)methyl]pyrrolidin-3-yl]piperidin-4-amine
CID 80552734
1-[(3-methylthiophen-2-yl)methyl]piperidine-3-carbohydrazide
CID 54793677
[(3S)-3-methylpiperidin-1-yl]-[1-[(3-methylthiophen-2-yl)methyl]piperidin-4-yl]methanone
CID 807320
(3R,4R)-4-(3-methoxyphenyl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 133115423
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol
CID 50971136
4-[(3-methylthiophen-2-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74230280
N-[4-[[(3S,4S)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl]phenyl]acetamide
CID 133133229

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol (CID 29000867) is (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol is Cc1ccsc1CN1CC[C@@H](N2CCCCCC2)[C@H](O)C1.
What is the InChIKey of (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol?
The InChIKey is HRDCQGYGVBISIN-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H28N2OS/c1-14-7-11-21-17(14)13-18-10-6-15(16(20)12-18)19-8-4-2-3-5-9-19/h7,11,15-16,20H,2-6,8-10,12-13H2,1H3/t15-,16-/m1/s1.
What are the key properties of (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol?
(3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol has a molecular weight of 308.49 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(azepan-1-yl)-1-[(3-methylthiophen-2-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 29000867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).