1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine

C23H30N10OS — CID 141451266

IUPAC1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine
SMILESCC(C)(C)NC(=CNc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1nncs1
InChIInChI=1S/C23H30N10OS/c1-23(2,3)30-19(29-22-32-26-14-35-22)12-24-18-11-25-31-20(18)21-27-16-5-4-15(10-17(16)28-21)13-33-6-8-34-9-7-33/h4-5,10-12,14,24,30H,6-9,13H2,1-3H3,(H,25,31)(H,27,28)(H,29,32)
InChIKeyCJVLUJCDUJKMIG-UHFFFAOYSA-N
MW494.63 g/mol
LogP3.35
Rot. Bonds8

About 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine

1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine (PubChem CID 141451266) has the molecular formula C23H30N10OS and a molecular weight of 494.63 g/mol. Its IUPAC name is 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine.

Molecular Properties

Compound Name1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine
PubChem CID141451266
Molecular FormulaC23H30N10OS
Molecular Weight494.63 g/mol
Exact Mass494.23
IUPAC Name1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine
SMILESCC(C)(C)NC(=CNc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1nncs1
InChIInChI=1S/C23H30N10OS/c1-23(2,3)30-19(29-22-32-26-14-35-22)12-24-18-11-25-31-20(18)21-27-16-5-4-15(10-17(16)28-21)13-33-6-8-34-9-7-33/h4-5,10-12,14,24,30H,6-9,13H2,1-3H3,(H,25,31)(H,27,28)(H,29,32)
InChIKeyCJVLUJCDUJKMIG-UHFFFAOYSA-N
XLogP3.35
TPSA131.70 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.63
LogP ≤ 53.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

4,6-dimethyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-2-oxo-3H-pyridine-3-carboxamide
CID 137043145
1-benzyl-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]piperidine-4-carboxamide
CID 136980396
N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1H-pyrrolo[1,2-a]imidazole-2-carboxamide
CID 136660705
1-[(3E,5E)-6-chlorohepta-1,3,5-trien-3-yl]-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
CID 136931405
butanoic acid;1-cyclopropyl-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
CID 135869575
(2,4-difluorophenyl)-[[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]carbamoyl]azanium
CID 143600721
1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid
CID 135475779
2-(4-fluorophenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
CID 170547477
3-(4-fluorophenyl)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1,2-oxazole-4-carboxamide
CID 136508884
2-(4-methylphenoxy)-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyridine-3-carboxamide
CID 136508885
2-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-5-pyrrolidin-1-ylsulfanylbenzamide
CID 136501304
2-(3-chloro-4-methoxyphenyl)-5-methoxy-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrimidin-4-amine
CID 170547538

Frequently Asked Questions

What is the IUPAC name of 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine?
The IUPAC name of 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine (CID 141451266) is 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine.
What is the SMILES notation for 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine?
The canonical SMILES for 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine is CC(C)(C)NC(=CNc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1nncs1.
What is the InChIKey of 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine?
The InChIKey is CJVLUJCDUJKMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10OS/c1-23(2,3)30-19(29-22-32-26-14-35-22)12-24-18-11-25-31-20(18)21-27-16-5-4-15(10-17(16)28-21)13-33-6-8-34-9-7-33/h4-5,10-12,14,24,30H,6-9,13H2,1-3H3,(H,25,31)(H,27,28)(H,29,32).
What are the key properties of 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine?
1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine has a molecular weight of 494.63 g/mol, XLogP of 3.35, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-tert-butyl-2-N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]-1-N-(1,3,4-thiadiazol-2-yl)ethene-1,1,2-triamine is sourced from PubChem (CID 141451266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).