(3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide

C20H30N6O3S — CID 93046448

About (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide

(3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide (PubChem CID 93046448) has the molecular formula C20H30N6O3S and a molecular weight of 434.57 g/mol. Its IUPAC name is (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
• PubChem CID: 93046448
• Molecular Formula: C20H30N6O3S
• Molecular Weight: 434.57 g/mol
• Exact Mass: 434.21
• IUPAC Name: (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide
• SMILES: CC[C@H](C)NC(=O)Cn1cnc2nc(N3CCC[C@H](C(=O)NC(C)C)C3)sc2c1=O
• InChI: InChI=1S/C20H30N6O3S/c1-5-13(4)23-15(27)10-26-11-21-17-16(19(26)29)30-20(24-17)25-8-6-7-14(9-25)18(28)22-12(2)3/h11-14H,5-10H2,1-4H3,(H,22,28)(H,23,27)/t13-,14-/m0/s1
• InChIKey: LVBWXAZOVIHPIN-KBPBESRZSA-N
• XLogP: 1.51
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.57
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide?

The IUPAC name of (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide (CID 93046448) is (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide is CC[C@H](C)NC(=O)Cn1cnc2nc(N3CCC[C@H](C(=O)NC(C)C)C3)sc2c1=O.

What is the InChIKey of (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide?

The InChIKey is LVBWXAZOVIHPIN-KBPBESRZSA-N. The full InChI is InChI=1S/C20H30N6O3S/c1-5-13(4)23-15(27)10-26-11-21-17-16(19(26)29)30-20(24-17)25-8-6-7-14(9-25)18(28)22-12(2)3/h11-14H,5-10H2,1-4H3,(H,22,28)(H,23,27)/t13-,14-/m0/s1.

What are the key properties of (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide?

(3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide has a molecular weight of 434.57 g/mol, XLogP of 1.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[6-[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-propan-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 93046448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).