(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate

C46H50N10O6S — CID 158194393

IUPAC(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESCc1nc(CCN2CCN(C(=O)Oc3ccc(NC(=O)c4ccccc4)cn3)CC2)cs1.O=C(Nc1ccc(OC(=O)N2CCN(CCc3ccc[nH]3)CC2)nc1)c1ccccc1
InChIInChI=1S/C23H25N5O3S.C23H25N5O3/c1-17-25-20(16-32-17)9-10-27-11-13-28(14-12-27)23(30)31-21-8-7-19(15-24-21)26-22(29)18-5-3-2-4-6-18;29-22(18-5-2-1-3-6-18)26-20-8-9-21(25-17-20)31-23(30)28-15-13-27(14-16-28)12-10-19-7-4-11-24-19/h2-8,15-16H,9-14H2,1H3,(H,26,29);1-9,11,17,24H,10,12-16H2,(H,26,29)
InChIKeyGADWNGOZNNVNNG-UHFFFAOYSA-N
MW871.04 g/mol
LogP6.48
Rot. Bonds12

About (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate

(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (PubChem CID 158194393) has the molecular formula C46H50N10O6S and a molecular weight of 871.04 g/mol. Its IUPAC name is (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
PubChem CID158194393
Molecular FormulaC46H50N10O6S
Molecular Weight871.04 g/mol
Exact Mass870.36
IUPAC Name(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
SMILESCc1nc(CCN2CCN(C(=O)Oc3ccc(NC(=O)c4ccccc4)cn3)CC2)cs1.O=C(Nc1ccc(OC(=O)N2CCN(CCc3ccc[nH]3)CC2)nc1)c1ccccc1
InChIInChI=1S/C23H25N5O3S.C23H25N5O3/c1-17-25-20(16-32-17)9-10-27-11-13-28(14-12-27)23(30)31-21-8-7-19(15-24-21)26-22(29)18-5-3-2-4-6-18;29-22(18-5-2-1-3-6-18)26-20-8-9-21(25-17-20)31-23(30)28-15-13-27(14-16-28)12-10-19-7-4-11-24-19/h2-8,15-16H,9-14H2,1H3,(H,26,29);1-9,11,17,24H,10,12-16H2,(H,26,29)
InChIKeyGADWNGOZNNVNNG-UHFFFAOYSA-N
XLogP6.48
TPSA178.22 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500871.04
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[4-(3,3-dimethylbutylcarbamoyl)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
CID 11294089
[4-(cyclohexanecarbonylamino)phenyl] 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate
CID 57455994
(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 57455945
N-(4-methylphenyl)-2-[4-[2-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzoyl]piperazin-1-yl]acetamide
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1-[4-[4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazin-1-yl]phenyl]ethanone
CID 91835458
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CID 34444486
[4-(1H-imidazol-2-ylsulfanylmethyl)phenyl] 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate
CID 57456022
2-methyl-4-(2-piperazin-1-ylethyl)-1,3-thiazole
CID 82065439
N-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-indole-6-carboxamide
CID 84561960
N-(4-methoxyphenyl)-4-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 9043458
3-[4-[4-(2-methyl-1,3-thiazol-4-yl)butanoylamino]phenyl]propanoic acid
CID 120528347
4-[(2-methyl-1,3-thiazol-4-yl)methyl]-N-pyridin-3-yl-1,4-diazepane-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate (CID 158194393) is (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is Cc1nc(CCN2CCN(C(=O)Oc3ccc(NC(=O)c4ccccc4)cn3)CC2)cs1.O=C(Nc1ccc(OC(=O)N2CCN(CCc3ccc[nH]3)CC2)nc1)c1ccccc1.
What is the InChIKey of (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is GADWNGOZNNVNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3S.C23H25N5O3/c1-17-25-20(16-32-17)9-10-27-11-13-28(14-12-27)23(30)31-21-8-7-19(15-24-21)26-22(29)18-5-3-2-4-6-18;29-22(18-5-2-1-3-6-18)26-20-8-9-21(25-17-20)31-23(30)28-15-13-27(14-16-28)12-10-19-7-4-11-24-19/h2-8,15-16H,9-14H2,1H3,(H,26,29);1-9,11,17,24H,10,12-16H2,(H,26,29).
What are the key properties of (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate?
(5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 871.04 g/mol, XLogP of 6.48, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzamido-2-pyridinyl) 4-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]piperazine-1-carboxylate;(5-benzamido-2-pyridinyl) 4-[2-(1H-pyrrol-2-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 158194393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).