2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide

C33H43N9O2S2 — CID 135234105

About 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide

2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide (PubChem CID 135234105) has the molecular formula C33H43N9O2S2 and a molecular weight of 661.90 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide
• PubChem CID: 135234105
• Molecular Formula: C33H43N9O2S2
• Molecular Weight: 661.90 g/mol
• Exact Mass: 661.30
• IUPAC Name: 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide
• SMILES: O=C(Cc1cccc(N2CCCC2)c1)NCS1=NNN1[C@H]1CCCC(c2nnc(NC(=O)Cc3cccc(N4CCCC4)c3)s2)C1
• InChI: InChI=1S/C33H43N9O2S2/c43-30(20-24-8-5-11-27(18-24)40-14-1-2-15-40)34-23-46-39-38-42(46)29-13-7-10-26(22-29)32-36-37-33(45-32)35-31(44)21-25-9-6-12-28(19-25)41-16-3-4-17-41/h5-6,8-9,11-12,18-19,26,29,38H,1-4,7,10,13-17,20-23H2,(H,34,43)(H,35,37,44)/t26?,29-,46?/m0/s1
• InChIKey: GOXIKVODZPWOEJ-MVLCFEGMSA-N
• XLogP: 4.71
• TPSA: 118.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	661.90
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide?

The IUPAC name of 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide (CID 135234105) is 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide.

What is the SMILES notation for 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide?

The canonical SMILES for 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide is O=C(Cc1cccc(N2CCCC2)c1)NCS1=NNN1[C@H]1CCCC(c2nnc(NC(=O)Cc3cccc(N4CCCC4)c3)s2)C1.

What is the InChIKey of 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide?

The InChIKey is GOXIKVODZPWOEJ-MVLCFEGMSA-N. The full InChI is InChI=1S/C33H43N9O2S2/c43-30(20-24-8-5-11-27(18-24)40-14-1-2-15-40)34-23-46-39-38-42(46)29-13-7-10-26(22-29)32-36-37-33(45-32)35-31(44)21-25-9-6-12-28(19-25)41-16-3-4-17-41/h5-6,8-9,11-12,18-19,26,29,38H,1-4,7,10,13-17,20-23H2,(H,34,43)(H,35,37,44)/t26?,29-,46?/m0/s1.

What are the key properties of 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide?

2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide has a molecular weight of 661.90 g/mol, XLogP of 4.71, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-pyrrolidin-1-ylphenyl)-N-[[2-[(1S)-3-[5-[[2-(3-pyrrolidin-1-ylphenyl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1λ4-thia-2,3,4-triazacyclobut-4-en-1-yl]methyl]acetamide is sourced from PubChem (CID 135234105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).