N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide

C30H38N6O5S — CID 170674697

About N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide

N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide (PubChem CID 170674697) has the molecular formula C30H38N6O5S and a molecular weight of 594.74 g/mol. Its IUPAC name is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-4-(2-methoxyacetyl)-2-methylpiperazin-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)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide
• PubChem CID: 170674697
• Molecular Formula: C30H38N6O5S
• Molecular Weight: 594.74 g/mol
• Exact Mass: 594.26
• IUPAC Name: N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide
• SMILES: COCC(=O)N1CCN(C2CC(C(=O)Nc3nc4ccc(-c5cnc(CO[C@H]6CCC[C@@H]6O)nc5)cc4s3)C2)[C@@H](C)C1
• InChI: InChI=1S/C30H38N6O5S/c1-18-15-35(28(38)17-40-2)8-9-36(18)22-10-20(11-22)29(39)34-30-33-23-7-6-19(12-26(23)42-30)21-13-31-27(32-14-21)16-41-25-5-3-4-24(25)37/h6-7,12-14,18,20,22,24-25,37H,3-5,8-11,15-17H2,1-2H3,(H,33,34,39)/t18-,20?,22?,24-,25-/m0/s1
• InChIKey: IUEKXZZDTNBZLE-MCJRUGRTSA-N
• XLogP: 3.08
• TPSA: 130.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.74
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-4-(2-methoxyacetyl)-2-methylpiperazin-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)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide (CID 170674697) is N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-4-(2-methoxyacetyl)-2-methylpiperazin-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)-4-(2-methoxyacetyl)-2-methylpiperazin-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)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide is COCC(=O)N1CCN(C2CC(C(=O)Nc3nc4ccc(-c5cnc(CO[C@H]6CCC[C@@H]6O)nc5)cc4s3)C2)[C@@H](C)C1.

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

The InChIKey is IUEKXZZDTNBZLE-MCJRUGRTSA-N. The full InChI is InChI=1S/C30H38N6O5S/c1-18-15-35(28(38)17-40-2)8-9-36(18)22-10-20(11-22)29(39)34-30-33-23-7-6-19(12-26(23)42-30)21-13-31-27(32-14-21)16-41-25-5-3-4-24(25)37/h6-7,12-14,18,20,22,24-25,37H,3-5,8-11,15-17H2,1-2H3,(H,33,34,39)/t18-,20?,22?,24-,25-/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)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide?

N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-[(2S)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide has a molecular weight of 594.74 g/mol, XLogP of 3.08, 9 rotatable bonds, 2 hydrogen bond donors, and 10 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)-4-(2-methoxyacetyl)-2-methylpiperazin-1-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 170674697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).