tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate

C25H39N3O5S — CID 18969475

IUPACtert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2sc(CCC3CCN(C(=O)OC(C)(C)C)CC3)nc2C)CC1
InChIInChI=1S/C25H39N3O5S/c1-16-21(22(29)27-19-9-7-18(8-10-19)23(30)32-5)34-20(26-16)11-6-17-12-14-28(15-13-17)24(31)33-25(2,3)4/h17-19H,6-15H2,1-5H3,(H,27,29)
InChIKeyINZHTBHTJHOSES-UHFFFAOYSA-N
MW493.67 g/mol
LogP4.49
Rot. Bonds6

About tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate

tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate (PubChem CID 18969475) has the molecular formula C25H39N3O5S and a molecular weight of 493.67 g/mol. Its IUPAC name is tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
PubChem CID18969475
Molecular FormulaC25H39N3O5S
Molecular Weight493.67 g/mol
Exact Mass493.26
IUPAC Nametert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate
SMILESCOC(=O)C1CCC(NC(=O)c2sc(CCC3CCN(C(=O)OC(C)(C)C)CC3)nc2C)CC1
InChIInChI=1S/C25H39N3O5S/c1-16-21(22(29)27-19-9-7-18(8-10-19)23(30)32-5)34-20(26-16)11-6-17-12-14-28(15-13-17)24(31)33-25(2,3)4/h17-19H,6-15H2,1-5H3,(H,27,29)
InChIKeyINZHTBHTJHOSES-UHFFFAOYSA-N
XLogP4.49
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.67
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate (CID 18969475) is tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate is COC(=O)C1CCC(NC(=O)c2sc(CCC3CCN(C(=O)OC(C)(C)C)CC3)nc2C)CC1.
What is the InChIKey of tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate?
The InChIKey is INZHTBHTJHOSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N3O5S/c1-16-21(22(29)27-19-9-7-18(8-10-19)23(30)32-5)34-20(26-16)11-6-17-12-14-28(15-13-17)24(31)33-25(2,3)4/h17-19H,6-15H2,1-5H3,(H,27,29).
What are the key properties of tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate?
tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 493.67 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[5-[(4-methoxycarbonylcyclohexyl)carbamoyl]-4-methyl-1,3-thiazol-2-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 18969475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).