(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide

C15H26ClN3OS+2 — CID 9348840

IUPAC(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H24ClN3OS/c1-11(2)17-15(20)12(3)19-8-6-18(7-9-19)10-13-4-5-14(16)21-13/h4-5,11-12H,6-10H2,1-3H3,(H,17,20)/p+2/t12-/m0/s1
InChIKeyOAUSOYVVRXMNAG-LBPRGKRZSA-P
MW331.91 g/mol
LogP-0.40
Rot. Bonds5

About (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide

(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide (PubChem CID 9348840) has the molecular formula C15H26ClN3OS+2 and a molecular weight of 331.91 g/mol. Its IUPAC name is (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
PubChem CID9348840
Molecular FormulaC15H26ClN3OS+2
Molecular Weight331.91 g/mol
Exact Mass331.15
IUPAC Name(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1
InChIInChI=1S/C15H24ClN3OS/c1-11(2)17-15(20)12(3)19-8-6-18(7-9-19)10-13-4-5-14(16)21-13/h4-5,11-12H,6-10H2,1-3H3,(H,17,20)/p+2/t12-/m0/s1
InChIKeyOAUSOYVVRXMNAG-LBPRGKRZSA-P
XLogP-0.40
TPSA37.98 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.91
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide 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

(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-methoxyphenyl)propanamide
CID 9261886
(2R)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-methyl-N-phenylpropanamide
CID 9317238
(2R)-2-[4-[(2-methylphenyl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9348668
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 9262117
(2S)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 8994340
(2S)-2-[4-[(5-bromothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]propanamide
CID 9258870
(2S)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide
CID 9402103
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-propan-2-ylpropanamide
CID 84986849
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-(2-ethyl-6-methylphenyl)acetamide
CID 9261814
N-benzyl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9262090
(2R)-N-(2,5-dichlorophenyl)-2-[4-(thiophen-2-ylmethyl)piperazine-1,4-diium-1-yl]propanamide
CID 8720728
N-(2-acetylphenyl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]acetamide
CID 9262263

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide (CID 9348840) is (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)[NH+]1CC[NH+](Cc2ccc(Cl)s2)CC1.
What is the InChIKey of (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
The InChIKey is OAUSOYVVRXMNAG-LBPRGKRZSA-P. The full InChI is InChI=1S/C15H24ClN3OS/c1-11(2)17-15(20)12(3)19-8-6-18(7-9-19)10-13-4-5-14(16)21-13/h4-5,11-12H,6-10H2,1-3H3,(H,17,20)/p+2/t12-/m0/s1.
What are the key properties of (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide?
(2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide has a molecular weight of 331.91 g/mol, XLogP of -0.40, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazine-1,4-diium-1-yl]-N-propan-2-ylpropanamide is sourced from PubChem (CID 9348840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).