[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate

C21H28N6O3S — CID 87882841

IUPAC[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)N(S)c1ccc(OC(=O)N2CCN(Cc3cccnc3)CC2)nc1
InChIInChI=1S/C21H28N6O3S/c1-21(2,3)24-19(28)27(31)17-6-7-18(23-14-17)30-20(29)26-11-9-25(10-12-26)15-16-5-4-8-22-13-16/h4-8,13-14,31H,9-12,15H2,1-3H3,(H,24,28)
InChIKeyKRZXTJGFKIZMKQ-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.95
Rot. Bonds4

About [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate

[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate (PubChem CID 87882841) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
PubChem CID87882841
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
SMILESCC(C)(C)NC(=O)N(S)c1ccc(OC(=O)N2CCN(Cc3cccnc3)CC2)nc1
InChIInChI=1S/C21H28N6O3S/c1-21(2,3)24-19(28)27(31)17-6-7-18(23-14-17)30-20(29)26-11-9-25(10-12-26)15-16-5-4-8-22-13-16/h4-8,13-14,31H,9-12,15H2,1-3H3,(H,24,28)
InChIKeyKRZXTJGFKIZMKQ-UHFFFAOYSA-N
XLogP2.95
TPSA90.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[1-[[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl]oxycarbonyl]piperidin-4-yl]methoxy]phenyl]acetic acid
CID 87877957
benzyl 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate
CID 110709124
N-tert-butyl-4-[(6-methoxy-3-pyridinyl)methyl]piperazine-1-carboxamide
CID 53185140
2-methoxy-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 46684654
4-(pyridin-3-ylmethyl)-N-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]piperazine-1-carboxamide
CID 55743974
(2,6-dimethoxyphenyl)-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 1112890
N-[6-(4-fluorophenoxy)-3-pyridinyl]-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 55743828
2-(2-methoxyethoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]ethanone
CID 103606916
methyl 4-[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]benzoate
CID 19572760
N-(2,3-dimethylphenyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 17149203
N-(4-hydroxy-2,2-dimethylpentyl)-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 111507374
N-propyl-4-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47139414

Frequently Asked Questions

What is the IUPAC name of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate?
The IUPAC name of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate (CID 87882841) is [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate.
What is the SMILES notation for [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate?
The canonical SMILES for [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate is CC(C)(C)NC(=O)N(S)c1ccc(OC(=O)N2CCN(Cc3cccnc3)CC2)nc1.
What is the InChIKey of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate?
The InChIKey is KRZXTJGFKIZMKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-21(2,3)24-19(28)27(31)17-6-7-18(23-14-17)30-20(29)26-11-9-25(10-12-26)15-16-5-4-8-22-13-16/h4-8,13-14,31H,9-12,15H2,1-3H3,(H,24,28).
What are the key properties of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate?
[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate has a molecular weight of 444.56 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-(pyridin-3-ylmethyl)piperazine-1-carboxylate is sourced from PubChem (CID 87882841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).