(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol

C14H23N3OS — CID 77081971

IUPAC(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(Cc3ccsc3)C[C@@H]2O)CC1
InChIInChI=1S/C14H23N3OS/c1-15-3-5-17(6-4-15)13-9-16(10-14(13)18)8-12-2-7-19-11-12/h2,7,11,13-14,18H,3-6,8-10H2,1H3/t13-,14-/m0/s1
InChIKeyNOWQQBYVPRSFSI-KBPBESRZSA-N
MW281.42 g/mol
LogP0.54
Rot. Bonds3

About (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol

(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol (PubChem CID 77081971) has the molecular formula C14H23N3OS and a molecular weight of 281.42 g/mol. Its IUPAC name is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
PubChem CID77081971
Molecular FormulaC14H23N3OS
Molecular Weight281.42 g/mol
Exact Mass281.16
IUPAC Name(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
SMILESCN1CCN([C@H]2CN(Cc3ccsc3)C[C@@H]2O)CC1
InChIInChI=1S/C14H23N3OS/c1-15-3-5-17(6-4-15)13-9-16(10-14(13)18)8-12-2-7-19-11-12/h2,7,11,13-14,18H,3-6,8-10H2,1H3/t13-,14-/m0/s1
InChIKeyNOWQQBYVPRSFSI-KBPBESRZSA-N
XLogP0.54
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-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

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol (CID 77081971) is (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol is CN1CCN([C@H]2CN(Cc3ccsc3)C[C@@H]2O)CC1.
What is the InChIKey of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
The InChIKey is NOWQQBYVPRSFSI-KBPBESRZSA-N. The full InChI is InChI=1S/C14H23N3OS/c1-15-3-5-17(6-4-15)13-9-16(10-14(13)18)8-12-2-7-19-11-12/h2,7,11,13-14,18H,3-6,8-10H2,1H3/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol?
(3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol has a molecular weight of 281.42 g/mol, XLogP of 0.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(4-methylpiperazin-1-yl)-1-(thiophen-3-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 77081971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).