2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide

C27H39N7OS — CID 95057072

IUPAC2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
SMILESC[C@@H]1CCCN(CCCNC(=O)CN(C)c2nn3c(NC4CCCC4)c(-c4ccccc4)nc3s2)C1
InChIInChI=1S/C27H39N7OS/c1-20-10-8-16-33(18-20)17-9-15-28-23(35)19-32(2)27-31-34-25(29-22-13-6-7-14-22)24(30-26(34)36-27)21-11-4-3-5-12-21/h3-5,11-12,20,22,29H,6-10,13-19H2,1-2H3,(H,28,35)/t20-/m1/s1
InChIKeyGNLISXKICVNDOA-HXUWFJFHSA-N
MW509.72 g/mol
LogP4.49
Rot. Bonds10

About 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide

2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide (PubChem CID 95057072) has the molecular formula C27H39N7OS and a molecular weight of 509.72 g/mol. Its IUPAC name is 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide.

Molecular Properties

Compound Name2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
PubChem CID95057072
Molecular FormulaC27H39N7OS
Molecular Weight509.72 g/mol
Exact Mass509.29
IUPAC Name2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide
SMILESC[C@@H]1CCCN(CCCNC(=O)CN(C)c2nn3c(NC4CCCC4)c(-c4ccccc4)nc3s2)C1
InChIInChI=1S/C27H39N7OS/c1-20-10-8-16-33(18-20)17-9-15-28-23(35)19-32(2)27-31-34-25(29-22-13-6-7-14-22)24(30-26(34)36-27)21-11-4-3-5-12-21/h3-5,11-12,20,22,29H,6-10,13-19H2,1-2H3,(H,28,35)/t20-/m1/s1
InChIKeyGNLISXKICVNDOA-HXUWFJFHSA-N
XLogP4.49
TPSA77.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.72
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(tert-butylamino)-6-(4-ethylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 50772123
2-[[5-(tert-butylamino)-6-(4-fluorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]acetamide
CID 95057030
2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(2-methoxyethyl)acetamide
CID 50772340
N-[3-(3-methylpiperidin-1-yl)propyl]-3-(6-oxo-3-phenylpyridazin-1-yl)propanamide
CID 3242957
2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]-N-(3-pyrrolidin-1-ylpropyl)acetamide
CID 20893248
N-[3-(azepan-1-yl)propyl]-2-[methyl-(5-oxo-7-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)amino]acetamide
CID 20893247
1-[4-[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperazin-1-yl]propan-1-one
CID 50825709
N-[4-(3-methylpiperidin-1-yl)butyl]-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 55717679
2-[[5-(tert-butylamino)-6-(4-methoxyphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-(3-phenylpropyl)acetamide
CID 50772557
2-[[5-(tert-butylamino)-6-(4-methylphenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[(3S)-3-pyrrolidin-1-ylbutyl]acetamide
CID 95057051
2-(2-chlorophenyl)-N-[3-[(3S)-3-methylpiperidin-1-yl]propyl]acetamide
CID 94119841
2-[[5-(tert-butylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-1-piperidin-1-ylethanone
CID 50772112

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
The IUPAC name of 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide (CID 95057072) is 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide.
What is the SMILES notation for 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
The canonical SMILES for 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide is C[C@@H]1CCCN(CCCNC(=O)CN(C)c2nn3c(NC4CCCC4)c(-c4ccccc4)nc3s2)C1.
What is the InChIKey of 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
The InChIKey is GNLISXKICVNDOA-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H39N7OS/c1-20-10-8-16-33(18-20)17-9-15-28-23(35)19-32(2)27-31-34-25(29-22-13-6-7-14-22)24(30-26(34)36-27)21-11-4-3-5-12-21/h3-5,11-12,20,22,29H,6-10,13-19H2,1-2H3,(H,28,35)/t20-/m1/s1.
What are the key properties of 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide?
2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide has a molecular weight of 509.72 g/mol, XLogP of 4.49, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(cyclopentylamino)-6-phenylimidazo[2,1-b][1,3,4]thiadiazol-2-yl]-methylamino]-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]acetamide is sourced from PubChem (CID 95057072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).