2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

C28H34N10O2S2 — CID 123401057

IUPAC2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5ccc(N(C)C)cn5)s4)C3)s2)nc1
InChIInChI=1S/C28H34N10O2S2/c1-37(2)21-10-8-19(29-15-21)13-23(39)31-27-35-33-25(41-27)17-6-5-7-18(12-17)26-34-36-28(42-26)32-24(40)14-20-9-11-22(16-30-20)38(3)4/h8-11,15-18H,5-7,12-14H2,1-4H3,(H,31,35,39)(H,32,36,40)
InChIKeyBQGABKYRGMDCLJ-UHFFFAOYSA-N
MW606.78 g/mol
LogP4.12
Rot. Bonds10

About 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide

2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 123401057) has the molecular formula C28H34N10O2S2 and a molecular weight of 606.78 g/mol. Its IUPAC name is 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID123401057
Molecular FormulaC28H34N10O2S2
Molecular Weight606.78 g/mol
Exact Mass606.23
IUPAC Name2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN(C)c1ccc(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5ccc(N(C)C)cn5)s4)C3)s2)nc1
InChIInChI=1S/C28H34N10O2S2/c1-37(2)21-10-8-19(29-15-21)13-23(39)31-27-35-33-25(41-27)17-6-5-7-18(12-17)26-34-36-28(42-26)32-24(40)14-20-9-11-22(16-30-20)38(3)4/h8-11,15-18H,5-7,12-14H2,1-4H3,(H,31,35,39)(H,32,36,40)
InChIKeyBQGABKYRGMDCLJ-UHFFFAOYSA-N
XLogP4.12
TPSA142.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.78
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]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-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 123401057) is 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CN(C)c1ccc(CC(=O)Nc2nnc(C3CCCC(c4nnc(NC(=O)Cc5ccc(N(C)C)cn5)s4)C3)s2)nc1.
What is the InChIKey of 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is BQGABKYRGMDCLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N10O2S2/c1-37(2)21-10-8-19(29-15-21)13-23(39)31-27-35-33-25(41-27)17-6-5-7-18(12-17)26-34-36-28(42-26)32-24(40)14-20-9-11-22(16-30-20)38(3)4/h8-11,15-18H,5-7,12-14H2,1-4H3,(H,31,35,39)(H,32,36,40).
What are the key properties of 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 606.78 g/mol, XLogP of 4.12, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(dimethylamino)-2-pyridinyl]-N-[5-[3-[5-[[2-[5-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 123401057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).