N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

C21H21N5O2S — CID 99874530

About N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide

N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 99874530) has the molecular formula C21H21N5O2S and a molecular weight of 407.50 g/mol. Its IUPAC name is N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 99874530
• Molecular Formula: C21H21N5O2S
• Molecular Weight: 407.50 g/mol
• Exact Mass: 407.14
• IUPAC Name: N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-n2cccc2)sc1C(=O)NC[C@@H]1CCCN1c1nc2ccccc2o1
• InChI: InChI=1S/C21H21N5O2S/c1-14-18(29-21(23-14)25-10-4-5-11-25)19(27)22-13-15-7-6-12-26(15)20-24-16-8-2-3-9-17(16)28-20/h2-5,8-11,15H,6-7,12-13H2,1H3,(H,22,27)/t15-/m0/s1
• InChIKey: JNDNBCORAWDNEV-HNNXBMFYSA-N
• XLogP: 3.78
• TPSA: 76.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.50
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide (CID 99874530) is N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is Cc1nc(-n2cccc2)sc1C(=O)NC[C@@H]1CCCN1c1nc2ccccc2o1.

What is the InChIKey of N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?

The InChIKey is JNDNBCORAWDNEV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N5O2S/c1-14-18(29-21(23-14)25-10-4-5-11-25)19(27)22-13-15-7-6-12-26(15)20-24-16-8-2-3-9-17(16)28-20/h2-5,8-11,15H,6-7,12-13H2,1H3,(H,22,27)/t15-/m0/s1.

What are the key properties of N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide?

N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S)-1-(1,3-benzoxazol-2-yl)pyrrolidin-2-yl]methyl]-4-methyl-2-pyrrol-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 99874530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).