N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide

C27H35N5O2S — CID 59001365

About N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide

N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide (PubChem CID 59001365) has the molecular formula C27H35N5O2S and a molecular weight of 493.68 g/mol. Its IUPAC name is N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide
• PubChem CID: 59001365
• Molecular Formula: C27H35N5O2S
• Molecular Weight: 493.68 g/mol
• Exact Mass: 493.25
• IUPAC Name: N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2CN2CCCC2)cn3C(C)(C)C)cc1
• InChI: InChI=1S/C27H35N5O2S/c1-18-9-11-19(12-10-18)24(33)29-26-28-23-22(35-26)21(17-32(23)27(2,3)4)25(34)31-15-7-8-20(31)16-30-13-5-6-14-30/h9-12,17,20H,5-8,13-16H2,1-4H3,(H,28,29,33)/t20-/m0/s1
• InChIKey: NVZFQOBLXUTWAG-FQEVSTJZSA-N
• XLogP: 5.11
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.68
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide?

The IUPAC name of N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide (CID 59001365) is N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide.

What is the SMILES notation for N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide?

The canonical SMILES for N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2nc3c(s2)c(C(=O)N2CCC[C@H]2CN2CCCC2)cn3C(C)(C)C)cc1.

What is the InChIKey of N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide?

The InChIKey is NVZFQOBLXUTWAG-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H35N5O2S/c1-18-9-11-19(12-10-18)24(33)29-26-28-23-22(35-26)21(17-32(23)27(2,3)4)25(34)31-15-7-8-20(31)16-30-13-5-6-14-30/h9-12,17,20H,5-8,13-16H2,1-4H3,(H,28,29,33)/t20-/m0/s1.

What are the key properties of N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide?

N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide has a molecular weight of 493.68 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-tert-butyl-6-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d][1,3]thiazol-2-yl]-4-methylbenzamide is sourced from PubChem (CID 59001365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).