ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate

C29H37ClN6O5S — CID 10031774

IUPACethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1
InChIInChI=1S/C29H37ClN6O5S/c1-4-40-29(39)19-7-11-35(12-8-19)28(38)22-16-23(27(37)31-20-9-13-34(14-10-20)18(2)3)36(32-22)17-21-15-24(41-33-21)25-5-6-26(30)42-25/h5-6,15-16,18-20H,4,7-14,17H2,1-3H3,(H,31,37)
InChIKeyJPTAKWMQGRCRCT-UHFFFAOYSA-N
MW617.17 g/mol
LogP4.32
Rot. Bonds9

About ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate (PubChem CID 10031774) has the molecular formula C29H37ClN6O5S and a molecular weight of 617.17 g/mol. Its IUPAC name is ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate
PubChem CID10031774
Molecular FormulaC29H37ClN6O5S
Molecular Weight617.17 g/mol
Exact Mass616.22
IUPAC Nameethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1
InChIInChI=1S/C29H37ClN6O5S/c1-4-40-29(39)19-7-11-35(12-8-19)28(38)22-16-23(27(37)31-20-9-13-34(14-10-20)18(2)3)36(32-22)17-21-15-24(41-33-21)25-5-6-26(30)42-25/h5-6,15-16,18-20H,4,7-14,17H2,1-3H3,(H,31,37)
InChIKeyJPTAKWMQGRCRCT-UHFFFAOYSA-N
XLogP4.32
TPSA122.80 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.17
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate (CID 10031774) is ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(C(=O)NC3CCN(C(C)C)CC3)n(Cc3cc(-c4ccc(Cl)s4)on3)n2)CC1.
What is the InChIKey of ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is JPTAKWMQGRCRCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O5S/c1-4-40-29(39)19-7-11-35(12-8-19)28(38)22-16-23(27(37)31-20-9-13-34(14-10-20)18(2)3)36(32-22)17-21-15-24(41-33-21)25-5-6-26(30)42-25/h5-6,15-16,18-20H,4,7-14,17H2,1-3H3,(H,31,37).
What are the key properties of ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 617.17 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 10031774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).