N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide

C32H36N8O4S — CID 170674768

About N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide

N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide (PubChem CID 170674768) has the molecular formula C32H36N8O4S and a molecular weight of 628.76 g/mol. Its IUPAC name is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide
• PubChem CID: 170674768
• Molecular Formula: C32H36N8O4S
• Molecular Weight: 628.76 g/mol
• Exact Mass: 628.26
• IUPAC Name: N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide
• SMILES: C[C@H]1CN(C(=O)c2cnccn2)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1
• InChI: InChI=1S/C32H36N8O4S/c1-19-17-39(31(43)25-16-33-7-8-34-25)9-10-40(19)23-11-21(12-23)30(42)38-32-37-24-6-5-20(13-28(24)45-32)22-14-35-29(36-15-22)18-44-27-4-2-3-26(27)41/h5-8,13-16,19,21,23,26-27,41H,2-4,9-12,17-18H2,1H3,(H,37,38,42)/t19-,21?,23?,26-,27-/m0/s1
• InChIKey: KDYDYGIAXWVKFV-KMHPMURKSA-N
• XLogP: 3.54
• TPSA: 146.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.76
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide?

The IUPAC name of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide (CID 170674768) is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide?

The canonical SMILES for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide is C[C@H]1CN(C(=O)c2cnccn2)CCN1C1CC(C(=O)Nc2nc3ccc(-c4cnc(CO[C@H]5CCC[C@@H]5O)nc4)cc3s2)C1.

What is the InChIKey of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide?

The InChIKey is KDYDYGIAXWVKFV-KMHPMURKSA-N. The full InChI is InChI=1S/C32H36N8O4S/c1-19-17-39(31(43)25-16-33-7-8-34-25)9-10-40(19)23-11-21(12-23)30(42)38-32-37-24-6-5-20(13-28(24)45-32)22-14-35-29(36-15-22)18-44-27-4-2-3-26(27)41/h5-8,13-16,19,21,23,26-27,41H,2-4,9-12,17-18H2,1H3,(H,37,38,42)/t19-,21?,23?,26-,27-/m0/s1.

What are the key properties of N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide?

N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide has a molecular weight of 628.76 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-2-methyl-4-(pyrazine-2-carbonyl)piperazin-1-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170674768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).