(3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

C18H28N4O2S — CID 72920790

IUPAC(3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESCc1csc(CCCNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCCC3)C2)n1
InChIInChI=1S/C18H28N4O2S/c1-13-12-25-16(21-13)5-4-6-20-17(23)14-9-15(11-19-10-14)18(24)22-7-2-3-8-22/h12,14-15,19H,2-11H2,1H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyHSBQMWWXGTXGDS-CABCVRRESA-N
MW364.52 g/mol
LogP1.35
Rot. Bonds6

About (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

(3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (PubChem CID 72920790) has the molecular formula C18H28N4O2S and a molecular weight of 364.52 g/mol. Its IUPAC name is (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
PubChem CID72920790
Molecular FormulaC18H28N4O2S
Molecular Weight364.52 g/mol
Exact Mass364.19
IUPAC Name(3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESCc1csc(CCCNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCCC3)C2)n1
InChIInChI=1S/C18H28N4O2S/c1-13-12-25-16(21-13)5-4-6-20-17(23)14-9-15(11-19-10-14)18(24)22-7-2-3-8-22/h12,14-15,19H,2-11H2,1H3,(H,20,23)/t14-,15+/m1/s1
InChIKeyHSBQMWWXGTXGDS-CABCVRRESA-N
XLogP1.35
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (CID 72920790) is (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is Cc1csc(CCCNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCCC3)C2)n1.
What is the InChIKey of (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is HSBQMWWXGTXGDS-CABCVRRESA-N. The full InChI is InChI=1S/C18H28N4O2S/c1-13-12-25-16(21-13)5-4-6-20-17(23)14-9-15(11-19-10-14)18(24)22-7-2-3-8-22/h12,14-15,19H,2-11H2,1H3,(H,20,23)/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
(3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 364.52 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[3-(4-methyl-1,3-thiazol-2-yl)propyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 72920790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).