ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

C22H23N5O4S2 — CID 3752281

IUPACethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(C3CCN(C(=O)c4ccc(NC(N)=S)cc4)CC3)n2)on1
InChIInChI=1S/C22H23N5O4S2/c1-2-30-21(29)16-11-18(31-26-16)17-12-33-19(25-17)13-7-9-27(10-8-13)20(28)14-3-5-15(6-4-14)24-22(23)32/h3-6,11-13H,2,7-10H2,1H3,(H3,23,24,32)
InChIKeyDEMHMPLPZSGMGA-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.65
Rot. Bonds6

About ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate

ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (PubChem CID 3752281) has the molecular formula C22H23N5O4S2 and a molecular weight of 485.59 g/mol. Its IUPAC name is ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
PubChem CID3752281
Molecular FormulaC22H23N5O4S2
Molecular Weight485.59 g/mol
Exact Mass485.12
IUPAC Nameethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)c1cc(-c2csc(C3CCN(C(=O)c4ccc(NC(N)=S)cc4)CC3)n2)on1
InChIInChI=1S/C22H23N5O4S2/c1-2-30-21(29)16-11-18(31-26-16)17-12-33-19(25-17)13-7-9-27(10-8-13)20(28)14-3-5-15(6-4-14)24-22(23)32/h3-6,11-13H,2,7-10H2,1H3,(H3,23,24,32)
InChIKeyDEMHMPLPZSGMGA-UHFFFAOYSA-N
XLogP3.65
TPSA123.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[2-[1-[3-[(4-chlorophenyl)carbamothioylamino]propanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3865700
ethyl 5-[2-[1-(2-pyrazin-2-yl-1,3-thiazole-4-carbonyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 4990091
ethyl 2-[1-(2H-benzotriazole-5-carbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 6411679
ethyl 5-[2-[1-[4-[(3,5-dimethylpyrazin-2-yl)amino]-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 23961615
ethyl 5-[2-[1-(2,3-dithiophen-2-ylprop-2-enoyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3778100
ethyl 5-[2-[1-[1-phenyl-5-(trifluoromethyl)pyrazole-4-carbonyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3837125
ethyl 5-[2-[1-(4-ethoxy-2-methyl-4-oxobut-2-enyl)piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 4998131
[4-[4-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]piperidine-1-carbonyl]phenyl]thiourea
CID 3723790
ethyl 5-[2-[1-[2-[(5-fluoro-2-oxo-1H-pyrimidin-6-yl)sulfanyl]acetyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate
CID 3811890
ethyl 2-[1-[(2,3,5,6-tetrafluorophenyl)carbamothioyl]piperidin-4-yl]-1,3-thiazole-4-carboxylate
CID 3855554
(2,3-dichloro-4-hydroxy-5-methoxyphenyl)-[4-[4-[3-(3,4-dichlorophenyl)-1,2-oxazol-5-yl]-1,3-thiazol-2-yl]piperidin-1-yl]methanone
CID 23736318
ethyl 2-[[2-[1-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperidin-4-yl]-1,3-thiazole-4-carbonyl]amino]-1,3-thiazole-4-carboxylate
CID 3483844

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate (CID 3752281) is ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is CCOC(=O)c1cc(-c2csc(C3CCN(C(=O)c4ccc(NC(N)=S)cc4)CC3)n2)on1.
What is the InChIKey of ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
The InChIKey is DEMHMPLPZSGMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O4S2/c1-2-30-21(29)16-11-18(31-26-16)17-12-33-19(25-17)13-7-9-27(10-8-13)20(28)14-3-5-15(6-4-14)24-22(23)32/h3-6,11-13H,2,7-10H2,1H3,(H3,23,24,32).
What are the key properties of ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate?
ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate has a molecular weight of 485.59 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[1-[4-(carbamothioylamino)benzoyl]piperidin-4-yl]-1,3-thiazol-4-yl]-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 3752281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).