4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid

C21H22ClN7O2S2 — CID 137479276

IUPAC4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESNc1cc(-c2ccsc2Cl)ncc1NC(=S)Nc1cc(CN2CCN(C(=O)O)CC2)ccn1
InChIInChI=1S/C21H22ClN7O2S2/c22-19-14(2-8-33-19)16-10-15(23)17(11-25-16)26-20(32)27-18-9-13(1-3-24-18)12-28-4-6-29(7-5-28)21(30)31/h1-3,8-11H,4-7,12H2,(H2,23,25)(H,30,31)(H2,24,26,27,32)
InChIKeyRCXUMZBTIUEULS-UHFFFAOYSA-N
MW504.04 g/mol
LogP4.05
Rot. Bonds5

About 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid

4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid (PubChem CID 137479276) has the molecular formula C21H22ClN7O2S2 and a molecular weight of 504.04 g/mol. Its IUPAC name is 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid
PubChem CID137479276
Molecular FormulaC21H22ClN7O2S2
Molecular Weight504.04 g/mol
Exact Mass503.10
IUPAC Name4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid
SMILESNc1cc(-c2ccsc2Cl)ncc1NC(=S)Nc1cc(CN2CCN(C(=O)O)CC2)ccn1
InChIInChI=1S/C21H22ClN7O2S2/c22-19-14(2-8-33-19)16-10-15(23)17(11-25-16)26-20(32)27-18-9-13(1-3-24-18)12-28-4-6-29(7-5-28)21(30)31/h1-3,8-11H,4-7,12H2,(H2,23,25)(H,30,31)(H2,24,26,27,32)
InChIKeyRCXUMZBTIUEULS-UHFFFAOYSA-N
XLogP4.05
TPSA119.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.04
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid 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

tert-butyl 4-[[2-[(2-amino-4-morpholin-4-ylphenyl)carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 129245765
4-[(3-carbamoyl-4-chlorophenyl)methyl]piperazine-1-carboxylic acid
CID 154031948
10-[[4-[(4,7,10-tricarboxy-1,4,7,10-tetrazacyclododec-1-yl)methyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylic acid
CID 101418290
ethyl 4-[[2-(methylamino)-4-pyridinyl]methyl]piperazine-1-carboxylate
CID 107877716
1-[4-[[2-(methylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62463955
[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-2-pyridinyl]hydrazine
CID 62471387
4-[(2-chloro-4-pyridinyl)methyl]-N-methylpiperazine-1-carboxamide
CID 58285194
1-[4-[(2-chloro-4-pyridinyl)methyl]piperazin-1-yl]-2-hydroxyethanone
CID 58285187
1-[4-[[2-(ethylamino)-4-pyridinyl]methyl]-1,4-diazepan-1-yl]ethanone
CID 62464134
4-[[4-(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-6-yl)phenyl]methyl]piperazine-1-carboxylic acid
CID 175073157
[4-(4-benzylpiperazin-1-yl)-2-pyridinyl]carbamic acid
CID 21274449
4-[[2-[[5-[(4-chlorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]amino]-4-pyridinyl]methyl]-N,N-dimethylpiperazine-1-carboxamide
CID 87817903

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid (CID 137479276) is 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid is Nc1cc(-c2ccsc2Cl)ncc1NC(=S)Nc1cc(CN2CCN(C(=O)O)CC2)ccn1.
What is the InChIKey of 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
The InChIKey is RCXUMZBTIUEULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O2S2/c22-19-14(2-8-33-19)16-10-15(23)17(11-25-16)26-20(32)27-18-9-13(1-3-24-18)12-28-4-6-29(7-5-28)21(30)31/h1-3,8-11H,4-7,12H2,(H2,23,25)(H,30,31)(H2,24,26,27,32).
What are the key properties of 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid?
4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid has a molecular weight of 504.04 g/mol, XLogP of 4.05, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[4-amino-6-(2-chlorothiophen-3-yl)-3-pyridinyl]carbamothioylamino]-4-pyridinyl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 137479276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).