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

C19H30N4O2S — CID 72916677

IUPAC(3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESCC(C)c1nc(CCNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCCC3)C2)cs1
InChIInChI=1S/C19H30N4O2S/c1-13(2)18-22-16(12-26-18)5-6-21-17(24)14-9-15(11-20-10-14)19(25)23-7-3-4-8-23/h12-15,20H,3-11H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyPIQCGYJGQVGWFO-CABCVRRESA-N
MW378.54 g/mol
LogP1.77
Rot. Bonds6

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

(3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (PubChem CID 72916677) has the molecular formula C19H30N4O2S and a molecular weight of 378.54 g/mol. Its IUPAC name is (3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
PubChem CID72916677
Molecular FormulaC19H30N4O2S
Molecular Weight378.54 g/mol
Exact Mass378.21
IUPAC Name(3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
SMILESCC(C)c1nc(CCNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCCC3)C2)cs1
InChIInChI=1S/C19H30N4O2S/c1-13(2)18-22-16(12-26-18)5-6-21-17(24)14-9-15(11-20-10-14)19(25)23-7-3-4-8-23/h12-15,20H,3-11H2,1-2H3,(H,21,24)/t14-,15+/m1/s1
InChIKeyPIQCGYJGQVGWFO-CABCVRRESA-N
XLogP1.77
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide (CID 72916677) is (3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is CC(C)c1nc(CCNC(=O)[C@H]2CNC[C@@H](C(=O)N3CCCC3)C2)cs1.
What is the InChIKey of (3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is PIQCGYJGQVGWFO-CABCVRRESA-N. The full InChI is InChI=1S/C19H30N4O2S/c1-13(2)18-22-16(12-26-18)5-6-21-17(24)14-9-15(11-20-10-14)19(25)23-7-3-4-8-23/h12-15,20H,3-11H2,1-2H3,(H,21,24)/t14-,15+/m1/s1.
What are the key properties of (3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide?
(3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 378.54 g/mol, XLogP of 1.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 72916677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).