1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

C18H20BrN3O2S — CID 75554507

IUPAC1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1nc(CCNC(=O)C2CCCN2C(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C18H20BrN3O2S/c1-12-21-15(11-25-12)7-8-20-17(23)16-6-3-9-22(16)18(24)13-4-2-5-14(19)10-13/h2,4-5,10-11,16H,3,6-9H2,1H3,(H,20,23)
InChIKeyHIDXNAKPCVMFTJ-UHFFFAOYSA-N
MW422.35 g/mol
LogP3.18
Rot. Bonds5

About 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide

1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (PubChem CID 75554507) has the molecular formula C18H20BrN3O2S and a molecular weight of 422.35 g/mol. Its IUPAC name is 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
PubChem CID75554507
Molecular FormulaC18H20BrN3O2S
Molecular Weight422.35 g/mol
Exact Mass421.05
IUPAC Name1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide
SMILESCc1nc(CCNC(=O)C2CCCN2C(=O)c2cccc(Br)c2)cs1
InChIInChI=1S/C18H20BrN3O2S/c1-12-21-15(11-25-12)7-8-20-17(23)16-6-3-9-22(16)18(24)13-4-2-5-14(19)10-13/h2,4-5,10-11,16H,3,6-9H2,1H3,(H,20,23)
InChIKeyHIDXNAKPCVMFTJ-UHFFFAOYSA-N
XLogP3.18
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide (CID 75554507) is 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is Cc1nc(CCNC(=O)C2CCCN2C(=O)c2cccc(Br)c2)cs1.
What is the InChIKey of 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
The InChIKey is HIDXNAKPCVMFTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2S/c1-12-21-15(11-25-12)7-8-20-17(23)16-6-3-9-22(16)18(24)13-4-2-5-14(19)10-13/h2,4-5,10-11,16H,3,6-9H2,1H3,(H,20,23).
What are the key properties of 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide?
1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide has a molecular weight of 422.35 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromobenzoyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 75554507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).