6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol

C21H25N5OS — CID 176918117

IUPAC6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
SMILESCc1nc(N[C@@H]2CCCN(CC3CC3)C2)nnc1-c1ccc2ccsc2c1O
InChIInChI=1S/C21H25N5OS/c1-13-18(17-7-6-15-8-10-28-20(15)19(17)27)24-25-21(22-13)23-16-3-2-9-26(12-16)11-14-4-5-14/h6-8,10,14,16,27H,2-5,9,11-12H2,1H3,(H,22,23,25)/t16-/m1/s1
InChIKeyLWVVIMQTLLXYQN-MRXNPFEDSA-N
MW395.53 g/mol
LogP4.05
Rot. Bonds5

About 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol

6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol (PubChem CID 176918117) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol.

Molecular Properties

Compound Name6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
PubChem CID176918117
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
SMILESCc1nc(N[C@@H]2CCCN(CC3CC3)C2)nnc1-c1ccc2ccsc2c1O
InChIInChI=1S/C21H25N5OS/c1-13-18(17-7-6-15-8-10-28-20(15)19(17)27)24-25-21(22-13)23-16-3-2-9-26(12-16)11-14-4-5-14/h6-8,10,14,16,27H,2-5,9,11-12H2,1H3,(H,22,23,25)/t16-/m1/s1
InChIKeyLWVVIMQTLLXYQN-MRXNPFEDSA-N
XLogP4.05
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol with MolForge

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Related Compounds

6-[3-[[(1R,3S)-3-hydroxycyclohexyl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol
CID 176918061
5-[3-[[(3R)-1-ethylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-6-ol
CID 176918012
5-[3-[[1-(2-hydroxypropyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-2,3-dihydro-1-benzofuran-4-ol
CID 171787638
5-[3-[[(3R,5R)-5-fluoro-1-propylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-4-ol
CID 176918087
5-ethynyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 168973458
2-[3-[[(3R)-1-cyclopropylpiperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099156
2-[3-[[1-(3-hydroxy-3-methylcyclobutyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-5-methylphenol
CID 170258715
tert-butyl (3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 171787632
2-[4-[[1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-methylsulfonylphenol
CID 177308729
2-[4-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]phthalazin-1-yl]-5-ethynylphenol
CID 170027495
methyl 3-[(3R)-3-[(6-chloro-5-methyl-1,2,4-triazin-3-yl)amino]piperidin-1-yl]propanoate
CID 171787610
azetidin-1-yl-[(1S,3R)-3-[[6-(4-hydroxy-2,3-dihydro-1-benzofuran-5-yl)-5-methyl-1,2,4-triazin-3-yl]amino]cyclohexyl]methanone
CID 178036828

Frequently Asked Questions

What is the IUPAC name of 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol?
The IUPAC name of 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol (CID 176918117) is 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol.
What is the SMILES notation for 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol?
The canonical SMILES for 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol is Cc1nc(N[C@@H]2CCCN(CC3CC3)C2)nnc1-c1ccc2ccsc2c1O.
What is the InChIKey of 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol?
The InChIKey is LWVVIMQTLLXYQN-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-13-18(17-7-6-15-8-10-28-20(15)19(17)27)24-25-21(22-13)23-16-3-2-9-26(12-16)11-14-4-5-14/h6-8,10,14,16,27H,2-5,9,11-12H2,1H3,(H,22,23,25)/t16-/m1/s1.
What are the key properties of 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol?
6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol has a molecular weight of 395.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]amino]-5-methyl-1,2,4-triazin-6-yl]-1-benzothiophen-7-ol is sourced from PubChem (CID 176918117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).