methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C19H20N4O5S2 — CID 55414969

IUPACmethyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C
InChIInChI=1S/C19H20N4O5S2/c1-12-16(18(25)28-2)29-19(21-12)22-17(24)14-7-9-23(10-8-14)30(26,27)15-5-3-13(11-20)4-6-15/h3-6,14H,7-10H2,1-2H3,(H,21,22,24)
InChIKeyKBDJCIKQEGXQQN-UHFFFAOYSA-N
MW448.53 g/mol
LogP2.15
Rot. Bonds5

About methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55414969) has the molecular formula C19H20N4O5S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55414969
Molecular FormulaC19H20N4O5S2
Molecular Weight448.53 g/mol
Exact Mass448.09
IUPAC Namemethyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCOC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C
InChIInChI=1S/C19H20N4O5S2/c1-12-16(18(25)28-2)29-19(21-12)22-17(24)14-7-9-23(10-8-14)30(26,27)15-5-3-13(11-20)4-6-15/h3-6,14H,7-10H2,1-2H3,(H,21,22,24)
InChIKeyKBDJCIKQEGXQQN-UHFFFAOYSA-N
XLogP2.15
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate with MolForge

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Related Compounds

1-(4-cyanophenyl)sulfonyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 17488488
N-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16831727
1-(4-cyanophenyl)sulfonyl-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 26692920
1-(benzenesulfonyl)-N-(4,5-dimethyl-1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 6498125
ethyl 4-methyl-2-[[1-(3-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934537
N-(3-cyano-4,5-dimethylthiophen-2-yl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 16831911
1-(4-cyanophenyl)sulfonyl-N-(cyclopropylmethyl)piperidine-4-carboxamide
CID 33456378
ethyl 4-methyl-2-[[1-(2-methylsulfonylphenyl)sulfonylpiperidine-4-carbonyl]amino]-1,3-thiazole-5-carboxylate
CID 16934302
N-(3-chloro-2-methylphenyl)-1-(4-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 9074610
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
methyl 4-methyl-2-[(1-methylsulfonylpiperidine-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 55523071
1-(4-tert-butylphenyl)sulfonyl-N-(4-cyanophenyl)piperidine-4-carboxamide
CID 26289870

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55414969) is methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is COC(=O)c1sc(NC(=O)C2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C.
What is the InChIKey of methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is KBDJCIKQEGXQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5S2/c1-12-16(18(25)28-2)29-19(21-12)22-17(24)14-7-9-23(10-8-14)30(26,27)15-5-3-13(11-20)4-6-15/h3-6,14H,7-10H2,1-2H3,(H,21,22,24).
What are the key properties of methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 448.53 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-(4-cyanophenyl)sulfonylpiperidine-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55414969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).