propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

C20H23ClN4O3 — CID 54580185

IUPACpropan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-14(2)28-19(26)15-12-17(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-16-6-4-3-5-7-16/h3-7,12-14H,8-11H2,1-2H3,(H,23,27)
InChIKeyGRTJBPVVZIHTLQ-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.65
Rot. Bonds4

About propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 54580185) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
PubChem CID54580185
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Namepropan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1
InChIInChI=1S/C20H23ClN4O3/c1-14(2)28-19(26)15-12-17(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-16-6-4-3-5-7-16/h3-7,12-14H,8-11H2,1-2H3,(H,23,27)
InChIKeyGRTJBPVVZIHTLQ-UHFFFAOYSA-N
XLogP3.65
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 6-(4-phenylpiperazin-1-yl)pyridine-3-carboxylate
CID 1483244
Clonixeril
CID 30823
2-[[[(5-Chloro-2-pyridinyl)amino]-oxomethyl]amino]benzoic acid methyl ester
CID 970084
Allyl 6-(4-phenylpiperazino)nicotinate
CID 3609289
Ethyl 6-(4-{[(4-chlorophenyl)amino]carbonyl}piperazin-1-yl)-5-cyano-2-(trifluoro-methyl)nicotinate
CID 2746550
Ethyl 5-chloro-6-[4-({[(4-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11503687
Ethyl 5-chloro-6-[4-({[(2-methylphenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11532836
Ethyl 5-chloro-6-(4-{[(phenylsulfonyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 11561528
Ethyl 5-chloro-6-[4-({[(4-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11656053
Ethyl 5-chloro-6-[4-({[(2-chlorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11684524
Ethyl 5-chloro-6-[4-({[(4-fluorophenyl)sulfonyl]amino}carbonyl)piperazin-1-yl]nicotinate
CID 11691323
Ethyl 5-chloro-6-(4-{[(3-chlorophenyl)amino]carbonyl}piperazin-1-yl)nicotinate
CID 23642329

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate (CID 54580185) is propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1cnc(N2CCN(C(=O)Nc3ccccc3)CC2)c(Cl)c1.
What is the InChIKey of propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
The InChIKey is GRTJBPVVZIHTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-14(2)28-19(26)15-12-17(21)18(22-13-15)24-8-10-25(11-9-24)20(27)23-16-6-4-3-5-7-16/h3-7,12-14H,8-11H2,1-2H3,(H,23,27).
What are the key properties of propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate?
propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 402.88 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-chloro-6-[4-(phenylcarbamoyl)piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 54580185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).