ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate

C18H21N5O4S — CID 121032577

IUPACethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cc2csc(NC(=O)c3ncccn3)n2)C1
InChIInChI=1S/C18H21N5O4S/c1-2-27-17(26)12-5-3-8-23(10-12)14(24)9-13-11-28-18(21-13)22-16(25)15-19-6-4-7-20-15/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H,21,22,25)
InChIKeyYNAGKVCVYBWJKT-UHFFFAOYSA-N
MW403.46 g/mol
LogP1.53
Rot. Bonds6

About ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate

ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate (PubChem CID 121032577) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
PubChem CID121032577
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Nameethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)Cc2csc(NC(=O)c3ncccn3)n2)C1
InChIInChI=1S/C18H21N5O4S/c1-2-27-17(26)12-5-3-8-23(10-12)14(24)9-13-11-28-18(21-13)22-16(25)15-19-6-4-7-20-15/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H,21,22,25)
InChIKeyYNAGKVCVYBWJKT-UHFFFAOYSA-N
XLogP1.53
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl (3R)-1-[2-[2-[(4-chlorophenyl)carbamoylamino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 41211536
1-[2-(2-benzamido-1,3-thiazol-4-yl)acetyl]-N-cyclopropylpiperidine-3-carboxamide
CID 49352343
ethyl 1-[2-[2-[[2-[cyclohexanecarbonyl(cyclopropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-4-carboxylate
CID 4597564
ethyl 1-[3-(2-methyl-1,3-thiazol-4-yl)propanoyl]piperidine-3-carboxylate
CID 110678658
ethyl (3S)-1-[2-[2-[[2-[(2,4-dichlorobenzoyl)-(2-methylpropyl)amino]acetyl]amino]-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate
CID 98402783
ethyl 2-[2-(cyclopentanecarbonylamino)-1,3-thiazol-4-yl]acetate
CID 43405484
(3R)-1-propanoyl-N-(4-propyl-1,3-thiazol-2-yl)piperidine-3-carboxamide
CID 99618269
2-fluoro-N-[4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 119493531
2-methyl-N-[4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]propanamide
CID 119489393
ethyl (3S)-1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 115535618
ethyl 1-(2-pyridin-4-ylacetyl)piperidine-3-carboxylate
CID 43623395
ethyl 4-[2-[2-(cyclopentylcarbamoylamino)-1,3-thiazol-4-yl]acetyl]piperazine-1-carboxylate
CID 41211680

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate (CID 121032577) is ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)Cc2csc(NC(=O)c3ncccn3)n2)C1.
What is the InChIKey of ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
The InChIKey is YNAGKVCVYBWJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-2-27-17(26)12-5-3-8-23(10-12)14(24)9-13-11-28-18(21-13)22-16(25)15-19-6-4-7-20-15/h4,6-7,11-12H,2-3,5,8-10H2,1H3,(H,21,22,25).
What are the key properties of ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate?
ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate has a molecular weight of 403.46 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(pyrimidine-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]piperidine-3-carboxylate is sourced from PubChem (CID 121032577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).