[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate

C21H31N7O3S — CID 57464148

IUPAC[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCn1cnc(CCN2CCN(C(=O)Oc3ccc(N(S)C(=O)NC(C)(C)C)cn3)CC2)c1
InChIInChI=1S/C21H31N7O3S/c1-21(2,3)24-19(29)28(32)17-5-6-18(22-13-17)31-20(30)27-11-9-26(10-12-27)8-7-16-14-25(4)15-23-16/h5-6,13-15,32H,7-12H2,1-4H3,(H,24,29)
InChIKeyQRYOKFDNPMJUFX-UHFFFAOYSA-N
MW461.59 g/mol
LogP2.33
Rot. Bonds5

About [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate

[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate (PubChem CID 57464148) has the molecular formula C21H31N7O3S and a molecular weight of 461.59 g/mol. Its IUPAC name is [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
PubChem CID57464148
Molecular FormulaC21H31N7O3S
Molecular Weight461.59 g/mol
Exact Mass461.22
IUPAC Name[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate
SMILESCn1cnc(CCN2CCN(C(=O)Oc3ccc(N(S)C(=O)NC(C)(C)C)cn3)CC2)c1
InChIInChI=1S/C21H31N7O3S/c1-21(2,3)24-19(29)28(32)17-5-6-18(22-13-17)31-20(30)27-11-9-26(10-12-27)8-7-16-14-25(4)15-23-16/h5-6,13-15,32H,7-12H2,1-4H3,(H,24,29)
InChIKeyQRYOKFDNPMJUFX-UHFFFAOYSA-N
XLogP2.33
TPSA95.83 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The IUPAC name of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate (CID 57464148) is [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate is Cn1cnc(CCN2CCN(C(=O)Oc3ccc(N(S)C(=O)NC(C)(C)C)cn3)CC2)c1.
What is the InChIKey of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
The InChIKey is QRYOKFDNPMJUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3S/c1-21(2,3)24-19(29)28(32)17-5-6-18(22-13-17)31-20(30)27-11-9-26(10-12-27)8-7-16-14-25(4)15-23-16/h5-6,13-15,32H,7-12H2,1-4H3,(H,24,29).
What are the key properties of [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate?
[5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate has a molecular weight of 461.59 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[tert-butylcarbamoyl(sulfanyl)amino]-2-pyridinyl] 4-[2-(1-methylimidazol-4-yl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 57464148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).