tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate

C22H31N5O3S — CID 158284379

About tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate

tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate (PubChem CID 158284379) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate
• PubChem CID: 158284379
• Molecular Formula: C22H31N5O3S
• Molecular Weight: 445.59 g/mol
• Exact Mass: 445.21
• IUPAC Name: tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate
• SMILES: Cc1cc(Nc2c(C(N)=O)ncc(N3CCC[C@@H](CC(=O)OC(C)(C)C)C3)c2C)sn1
• InChI: InChI=1S/C22H31N5O3S/c1-13-9-17(31-26-13)25-19-14(2)16(11-24-20(19)21(23)29)27-8-6-7-15(12-27)10-18(28)30-22(3,4)5/h9,11,15,25H,6-8,10,12H2,1-5H3,(H2,23,29)/t15-/m0/s1
• InChIKey: YVCIJTHBLOULLQ-HNNXBMFYSA-N
• XLogP: 3.95
• TPSA: 110.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.59
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate?

The IUPAC name of tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate (CID 158284379) is tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate.

What is the SMILES notation for tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate?

The canonical SMILES for tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate is Cc1cc(Nc2c(C(N)=O)ncc(N3CCC[C@@H](CC(=O)OC(C)(C)C)C3)c2C)sn1.

What is the InChIKey of tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate?

The InChIKey is YVCIJTHBLOULLQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-13-9-17(31-26-13)25-19-14(2)16(11-24-20(19)21(23)29)27-8-6-7-15(12-27)10-18(28)30-22(3,4)5/h9,11,15,25H,6-8,10,12H2,1-5H3,(H2,23,29)/t15-/m0/s1.

What are the key properties of tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate?

tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate has a molecular weight of 445.59 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(3S)-1-[6-carbamoyl-4-methyl-5-[(3-methyl-1,2-thiazol-5-yl)amino]-3-pyridinyl]piperidin-3-yl]acetate is sourced from PubChem (CID 158284379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).