3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

C28H30N6O3S — CID 171034520

About 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide

3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (PubChem CID 171034520) has the molecular formula C28H30N6O3S and a molecular weight of 530.65 g/mol. Its IUPAC name is 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

Molecular Properties

• Compound Name: 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
• PubChem CID: 171034520
• Molecular Formula: C28H30N6O3S
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.21
• IUPAC Name: 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide
• SMILES: N#CC12CC(NC3CC(C(=O)Nc4nc5ccc(-c6cnc(CO[C@H]7CCC[C@@H]7O)nc6)cc5s4)C3)(C1)C2
• InChI: InChI=1S/C28H30N6O3S/c29-15-27-12-28(13-27,14-27)34-19-6-17(7-19)25(36)33-26-32-20-5-4-16(8-23(20)38-26)18-9-30-24(31-10-18)11-37-22-3-1-2-21(22)35/h4-5,8-10,17,19,21-22,34-35H,1-3,6-7,11-14H2,(H,32,33,36)/t17?,19?,21-,22-,27?,28?/m0/s1
• InChIKey: HLGIUWSPXSGELY-VHWIBOKDSA-N
• XLogP: 3.94
• TPSA: 133.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

The IUPAC name of 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide (CID 171034520) is 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide.

What is the SMILES notation for 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

The canonical SMILES for 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is N#CC12CC(NC3CC(C(=O)Nc4nc5ccc(-c6cnc(CO[C@H]7CCC[C@@H]7O)nc6)cc5s4)C3)(C1)C2.

What is the InChIKey of 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

The InChIKey is HLGIUWSPXSGELY-VHWIBOKDSA-N. The full InChI is InChI=1S/C28H30N6O3S/c29-15-27-12-28(13-27,14-27)34-19-6-17(7-19)25(36)33-26-32-20-5-4-16(8-23(20)38-26)18-9-30-24(31-10-18)11-37-22-3-1-2-21(22)35/h4-5,8-10,17,19,21-22,34-35H,1-3,6-7,11-14H2,(H,32,33,36)/t17?,19?,21-,22-,27?,28?/m0/s1.

What are the key properties of 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide?

3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide has a molecular weight of 530.65 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-N-[6-[2-[[(1S,2S)-2-hydroxycyclopentyl]oxymethyl]pyrimidin-5-yl]-1,3-benzothiazol-2-yl]cyclobutane-1-carboxamide is sourced from PubChem (CID 171034520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).