2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C30H28N8O2S2 — CID 90163217

IUPAC2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cc2ccccc2[nH]1)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4cc5ccccc5[nH]4)s3)C2)s1
InChIInChI=1S/C30H28N8O2S2/c39-25(15-21-13-17-6-1-3-10-23(17)31-21)33-29-37-35-27(41-29)19-8-5-9-20(12-19)28-36-38-30(42-28)34-26(40)16-22-14-18-7-2-4-11-24(18)32-22/h1-4,6-7,10-11,13-14,19-20,31-32H,5,8-9,12,15-16H2,(H,33,37,39)(H,34,38,40)/t19-,20-/m1/s1
InChIKeyMSJNYNFRPVUMSU-WOJBJXKFSA-N
MW596.74 g/mol
LogP6.16
Rot. Bonds8

About 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90163217) has the molecular formula C30H28N8O2S2 and a molecular weight of 596.74 g/mol. Its IUPAC name is 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID90163217
Molecular FormulaC30H28N8O2S2
Molecular Weight596.74 g/mol
Exact Mass596.18
IUPAC Name2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESO=C(Cc1cc2ccccc2[nH]1)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4cc5ccccc5[nH]4)s3)C2)s1
InChIInChI=1S/C30H28N8O2S2/c39-25(15-21-13-17-6-1-3-10-23(17)31-21)33-29-37-35-27(41-29)19-8-5-9-20(12-19)28-36-38-30(42-28)34-26(40)16-22-14-18-7-2-4-11-24(18)32-22/h1-4,6-7,10-11,13-14,19-20,31-32H,5,8-9,12,15-16H2,(H,33,37,39)(H,34,38,40)/t19-,20-/m1/s1
InChIKeyMSJNYNFRPVUMSU-WOJBJXKFSA-N
XLogP6.16
TPSA141.34 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.74
LogP ≤ 56.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90163217) is 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is O=C(Cc1cc2ccccc2[nH]1)Nc1nnc([C@@H]2CCC[C@@H](c3nnc(NC(=O)Cc4cc5ccccc5[nH]4)s3)C2)s1.
What is the InChIKey of 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is MSJNYNFRPVUMSU-WOJBJXKFSA-N. The full InChI is InChI=1S/C30H28N8O2S2/c39-25(15-21-13-17-6-1-3-10-23(17)31-21)33-29-37-35-27(41-29)19-8-5-9-20(12-19)28-36-38-30(42-28)34-26(40)16-22-14-18-7-2-4-11-24(18)32-22/h1-4,6-7,10-11,13-14,19-20,31-32H,5,8-9,12,15-16H2,(H,33,37,39)(H,34,38,40)/t19-,20-/m1/s1.
What are the key properties of 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 596.74 g/mol, XLogP of 6.16, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-indol-2-yl)-N-[5-[(1R,3R)-3-[5-[[2-(1H-indol-2-yl)acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90163217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).