tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate

C21H27N3O4S — CID 66610007

IUPACtert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCC(c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C21H27N3O4S/c1-14(20(25)28-21(2,3)4)23-11-9-16(10-12-23)19-22-13-18(29-19)15-5-7-17(8-6-15)24(26)27/h5-8,13-14,16H,9-12H2,1-4H3
InChIKeyDDDAHHSGYLACLH-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.63
Rot. Bonds5

About tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate

tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate (PubChem CID 66610007) has the molecular formula C21H27N3O4S and a molecular weight of 417.53 g/mol. Its IUPAC name is tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
PubChem CID66610007
Molecular FormulaC21H27N3O4S
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Nametert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate
SMILESCC(C(=O)OC(C)(C)C)N1CCC(c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)CC1
InChIInChI=1S/C21H27N3O4S/c1-14(20(25)28-21(2,3)4)23-11-9-16(10-12-23)19-22-13-18(29-19)15-5-7-17(8-6-15)24(26)27/h5-8,13-14,16H,9-12H2,1-4H3
InChIKeyDDDAHHSGYLACLH-UHFFFAOYSA-N
XLogP4.63
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetate
CID 66614080
methyl 2,4,4-trimethyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]pentanoate
CID 141330792
N'-acetyl-2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]cyclohexyl]acetohydrazide
CID 66614022
2,3,3-trimethyl-4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]butanoic acid
CID 174686257
ethyl 2-[4-[5-(4-aminophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]acetate
CID 66610149
tert-butyl (2S)-3-methyl-2-[(4-nitrophenyl)methyl]butanoate
CID 153054448
2-ethyl-5-(4-nitrophenyl)-1,3-thiazole
CID 58780787
tert-butyl 3-(6-nitroquinoxalin-2-yl)sulfinylpyrrolidine-1-carboxylate
CID 71629800
tert-butyl (3S)-3-[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]pyrrolidine-1-carboxylate
CID 97170973
tert-butyl (2S)-2-cyano-2-(5-nitro-2-pyridinyl)acetate
CID 86314184
tert-butyl 2-(4-nitroanilino)propanoate
CID 58596136
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?
The IUPAC name of tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate (CID 66610007) is tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate.
What is the SMILES notation for tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?
The canonical SMILES for tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate is CC(C(=O)OC(C)(C)C)N1CCC(c2ncc(-c3ccc([N+](=O)[O-])cc3)s2)CC1.
What is the InChIKey of tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?
The InChIKey is DDDAHHSGYLACLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O4S/c1-14(20(25)28-21(2,3)4)23-11-9-16(10-12-23)19-22-13-18(29-19)15-5-7-17(8-6-15)24(26)27/h5-8,13-14,16H,9-12H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate?
tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate has a molecular weight of 417.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[5-(4-nitrophenyl)-1,3-thiazol-2-yl]piperidin-1-yl]propanoate is sourced from PubChem (CID 66610007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).