N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

C30H33N5O2S — CID 154695081

About N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide

N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (PubChem CID 154695081) has the molecular formula C30H33N5O2S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• PubChem CID: 154695081
• Molecular Formula: C30H33N5O2S
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.24
• IUPAC Name: N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide
• SMILES: O=C(Nc1nc([C@H]2C[C@@H](OC3CCCCC3)CN2c2ccccc2)cs1)c1cccn1Cc1ccncc1
• InChI: InChI=1S/C30H33N5O2S/c36-29(27-12-7-17-34(27)19-22-13-15-31-16-14-22)33-30-32-26(21-38-30)28-18-25(37-24-10-5-2-6-11-24)20-35(28)23-8-3-1-4-9-23/h1,3-4,7-9,12-17,21,24-25,28H,2,5-6,10-11,18-20H2,(H,32,33,36)/t25-,28-/m1/s1
• InChIKey: HFUBWZMFXCVKEN-LEAFIULHSA-N
• XLogP: 6.31
• TPSA: 72.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The IUPAC name of N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide (CID 154695081) is N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide.

What is the SMILES notation for N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The canonical SMILES for N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is O=C(Nc1nc([C@H]2C[C@@H](OC3CCCCC3)CN2c2ccccc2)cs1)c1cccn1Cc1ccncc1.

What is the InChIKey of N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

The InChIKey is HFUBWZMFXCVKEN-LEAFIULHSA-N. The full InChI is InChI=1S/C30H33N5O2S/c36-29(27-12-7-17-34(27)19-22-13-15-31-16-14-22)33-30-32-26(21-38-30)28-18-25(37-24-10-5-2-6-11-24)20-35(28)23-8-3-1-4-9-23/h1,3-4,7-9,12-17,21,24-25,28H,2,5-6,10-11,18-20H2,(H,32,33,36)/t25-,28-/m1/s1.

What are the key properties of N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide?

N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 6.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(2R,4R)-4-cyclohexyloxy-1-phenylpyrrolidin-2-yl]-1,3-thiazol-2-yl]-1-(pyridin-4-ylmethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 154695081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).