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

C28H34N10O2S2 — CID 90163360

IUPAC2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN(C)c1cccnc1CC(=O)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ncccc4N(C)C)s3)C2)s1
InChIInChI=1S/C28H34N10O2S2/c1-37(2)21-10-6-12-29-19(21)15-23(39)31-27-35-33-25(41-27)17-8-5-9-18(14-17)26-34-36-28(42-26)32-24(40)16-20-22(38(3)4)11-7-13-30-20/h6-7,10-13,17-18H,5,8-9,14-16H2,1-4H3,(H,31,35,39)(H,32,36,40)/t17-,18-/m0/s1
InChIKeyLGRMGUTXVVCHAZ-ROUUACIJSA-N
MW606.78 g/mol
LogP4.12
Rot. Bonds10

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

2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 90163360) has the molecular formula C28H34N10O2S2 and a molecular weight of 606.78 g/mol. Its IUPAC name is 2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID90163360
Molecular FormulaC28H34N10O2S2
Molecular Weight606.78 g/mol
Exact Mass606.23
IUPAC Name2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCN(C)c1cccnc1CC(=O)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ncccc4N(C)C)s3)C2)s1
InChIInChI=1S/C28H34N10O2S2/c1-37(2)21-10-6-12-29-19(21)15-23(39)31-27-35-33-25(41-27)17-8-5-9-18(14-17)26-34-36-28(42-26)32-24(40)16-20-22(38(3)4)11-7-13-30-20/h6-7,10-13,17-18H,5,8-9,14-16H2,1-4H3,(H,31,35,39)(H,32,36,40)/t17-,18-/m0/s1
InChIKeyLGRMGUTXVVCHAZ-ROUUACIJSA-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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of 2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 90163360) is 2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(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-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for 2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is CN(C)c1cccnc1CC(=O)Nc1nnc([C@H]2CCC[C@H](c3nnc(NC(=O)Cc4ncccc4N(C)C)s3)C2)s1.
What is the InChIKey of 2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is LGRMGUTXVVCHAZ-ROUUACIJSA-N. The full InChI is InChI=1S/C28H34N10O2S2/c1-37(2)21-10-6-12-29-19(21)15-23(39)31-27-35-33-25(41-27)17-8-5-9-18(14-17)26-34-36-28(42-26)32-24(40)16-20-22(38(3)4)11-7-13-30-20/h6-7,10-13,17-18H,5,8-9,14-16H2,1-4H3,(H,31,35,39)(H,32,36,40)/t17-,18-/m0/s1.
What are the key properties of 2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide?
2-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(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-[3-(dimethylamino)-2-pyridinyl]-N-[5-[(1S,3S)-3-[5-[[2-[3-(dimethylamino)-2-pyridinyl]acetyl]amino]-1,3,4-thiadiazol-2-yl]cyclohexyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 90163360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).