benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

C25H27ClN4O6S — CID 74225885

IUPACbenzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESO=C(CSCC(=O)N1CCC(N2C(=O)OC[C@H]2C(=O)OCc2ccccc2)CC1)Nc1ccc(Cl)cn1
InChIInChI=1S/C25H27ClN4O6S/c26-18-6-7-21(27-12-18)28-22(31)15-37-16-23(32)29-10-8-19(9-11-29)30-20(14-36-25(30)34)24(33)35-13-17-4-2-1-3-5-17/h1-7,12,19-20H,8-11,13-16H2,(H,27,28,31)/t20-/m0/s1
InChIKeyZTUXNNUYMKADQU-FQEVSTJZSA-N
MW547.03 g/mol
LogP2.96
Rot. Bonds9

About benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate

benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (PubChem CID 74225885) has the molecular formula C25H27ClN4O6S and a molecular weight of 547.03 g/mol. Its IUPAC name is benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
PubChem CID74225885
Molecular FormulaC25H27ClN4O6S
Molecular Weight547.03 g/mol
Exact Mass546.13
IUPAC Namebenzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
SMILESO=C(CSCC(=O)N1CCC(N2C(=O)OC[C@H]2C(=O)OCc2ccccc2)CC1)Nc1ccc(Cl)cn1
InChIInChI=1S/C25H27ClN4O6S/c26-18-6-7-21(27-12-18)28-22(31)15-37-16-23(32)29-10-8-19(9-11-29)30-20(14-36-25(30)34)24(33)35-13-17-4-2-1-3-5-17/h1-7,12,19-20H,8-11,13-16H2,(H,27,28,31)/t20-/m0/s1
InChIKeyZTUXNNUYMKADQU-FQEVSTJZSA-N
XLogP2.96
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.03
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3682422
benzyl (4S)-2-oxo-3-[1-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 74227457
benzyl (4S)-2-oxo-3-[1-(2-thiophen-2-ylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 74229565
benzyl (4S)-2-oxo-3-[1-[(E)-3-(2,3,4-trifluorophenyl)prop-2-enoyl]piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 74224785
benzyl 3-[(5-chloro-2-pyridinyl)carbamoyl]-2-oxo-1,3-oxazolidine-5-carboxylate
CID 141387156
ethyl (4S)-2-oxo-3-[1-(2-pyrimidin-2-ylsulfanylacetyl)piperidin-4-yl]-1,3-oxazolidine-4-carboxylate
CID 74229563
ethyl 3-[1-[2-(4-fluorophenyl)sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3682418
ethyl 3-[1-[2-[benzenesulfonyl(methyl)amino]acetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate
CID 3814346
1-(3-aminopropanoyl)-N-(5-chloro-2-pyridinyl)piperidine-4-carboxamide;dihydrochloride
CID 119856586
N-(5-chloro-2-pyridinyl)-1-(3,3-diphenylpropanoyl)piperidine-4-carboxamide
CID 55813160
benzyl 3-(5-chloro-2-pyridinyl)pyrrolidine-1-carboxylate
CID 130472322
N-(5-chloro-2-pyridinyl)-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylacetamide
CID 2534109

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The IUPAC name of benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate (CID 74225885) is benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate.
What is the SMILES notation for benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The canonical SMILES for benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is O=C(CSCC(=O)N1CCC(N2C(=O)OC[C@H]2C(=O)OCc2ccccc2)CC1)Nc1ccc(Cl)cn1.
What is the InChIKey of benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
The InChIKey is ZTUXNNUYMKADQU-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H27ClN4O6S/c26-18-6-7-21(27-12-18)28-22(31)15-37-16-23(32)29-10-8-19(9-11-29)30-20(14-36-25(30)34)24(33)35-13-17-4-2-1-3-5-17/h1-7,12,19-20H,8-11,13-16H2,(H,27,28,31)/t20-/m0/s1.
What are the key properties of benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate?
benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate has a molecular weight of 547.03 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-3-[1-[2-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylacetyl]piperidin-4-yl]-2-oxo-1,3-oxazolidine-4-carboxylate is sourced from PubChem (CID 74225885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).