(3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide

C21H28ClN3O5S — CID 40985095

IUPAC(3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide
SMILESCCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H28ClN3O5S/c1-2-24(13-19(26)23-18-9-11-31(29,30)14-18)21(28)16-4-3-10-25(12-16)20(27)15-5-7-17(22)8-6-15/h5-8,16,18H,2-4,9-14H2,1H3,(H,23,26)/t16-,18-/m0/s1
InChIKeyQCXSPCIOTXSCLT-WMZOPIPTSA-N
MW469.99 g/mol
LogP1.34
Rot. Bonds6

About (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide

(3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide (PubChem CID 40985095) has the molecular formula C21H28ClN3O5S and a molecular weight of 469.99 g/mol. Its IUPAC name is (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide
PubChem CID40985095
Molecular FormulaC21H28ClN3O5S
Molecular Weight469.99 g/mol
Exact Mass469.14
IUPAC Name(3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide
SMILESCCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1
InChIInChI=1S/C21H28ClN3O5S/c1-2-24(13-19(26)23-18-9-11-31(29,30)14-18)21(28)16-4-3-10-25(12-16)20(27)15-5-7-17(22)8-6-15/h5-8,16,18H,2-4,9-14H2,1H3,(H,23,26)/t16-,18-/m0/s1
InChIKeyQCXSPCIOTXSCLT-WMZOPIPTSA-N
XLogP1.34
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 1-(4-chlorobenzoyl)piperidine-4-carboxylate
CID 4830946
N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 4846366
N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41236063
2-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]acetic acid
CID 119198394
1-(2,4-dichlorobenzoyl)-N,N-diethylpiperidine-3-carboxamide
CID 42695501
4-bromo-N-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]-N-ethylbenzamide
CID 42909124
1-N-(4-chlorophenyl)-3-N,3-N-diethylpiperidine-1,3-dicarboxamide
CID 3697126
1-(4-chlorobenzoyl)-N-ethylpiperidine-3-carboxamide
CID 47100006
1-(4-chlorobenzoyl)-N,N-bis(2-cyanoethyl)piperidine-3-carboxamide
CID 51185593
[(3R)-1-(4-chlorobenzoyl)piperidin-3-yl]-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methanone
CID 31489709
3-[[1-(4-chlorobenzoyl)piperidine-3-carbonyl]-propan-2-ylamino]propanoic acid
CID 119207299
1-(4-chlorobenzoyl)-N,N-diethylpiperidine-4-carboxamide
CID 17119192

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide (CID 40985095) is (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide is CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)C(=O)[C@H]1CCCN(C(=O)c2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide?
The InChIKey is QCXSPCIOTXSCLT-WMZOPIPTSA-N. The full InChI is InChI=1S/C21H28ClN3O5S/c1-2-24(13-19(26)23-18-9-11-31(29,30)14-18)21(28)16-4-3-10-25(12-16)20(27)15-5-7-17(22)8-6-15/h5-8,16,18H,2-4,9-14H2,1H3,(H,23,26)/t16-,18-/m0/s1.
What are the key properties of (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide?
(3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 469.99 g/mol, XLogP of 1.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chlorobenzoyl)-N-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 40985095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).