5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine

C32H29N9S — CID 11786444

IUPAC5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2cnc(-c3ccc(CN4CCC(n5cc(-c6cnccn6)cn5)CC4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C32H29N9S/c33-32-39-38-31(42-32)25-16-28(23-4-2-1-3-5-23)30(36-17-25)24-8-6-22(7-9-24)20-40-14-10-27(11-15-40)41-21-26(18-37-41)29-19-34-12-13-35-29/h1-9,12-13,16-19,21,27H,10-11,14-15,20H2,(H2,33,39)
InChIKeyJEBHQRKVJAFLBR-UHFFFAOYSA-N
MW571.71 g/mol
LogP6.01
Rot. Bonds7

About 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine

5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (PubChem CID 11786444) has the molecular formula C32H29N9S and a molecular weight of 571.71 g/mol. Its IUPAC name is 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine.

Molecular Properties

Compound Name5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
PubChem CID11786444
Molecular FormulaC32H29N9S
Molecular Weight571.71 g/mol
Exact Mass571.23
IUPAC Name5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
SMILESNc1nnc(-c2cnc(-c3ccc(CN4CCC(n5cc(-c6cnccn6)cn5)CC4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C32H29N9S/c33-32-39-38-31(42-32)25-16-28(23-4-2-1-3-5-23)30(36-17-25)24-8-6-22(7-9-24)20-40-14-10-27(11-15-40)41-21-26(18-37-41)29-19-34-12-13-35-29/h1-9,12-13,16-19,21,27H,10-11,14-15,20H2,(H2,33,39)
InChIKeyJEBHQRKVJAFLBR-UHFFFAOYSA-N
XLogP6.01
TPSA111.53 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine with MolForge

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Related Compounds

5-{5-phenyl-6-[4-({4-[5-(pyridin-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)phenyl]pyridin-3-yl}-1,3,4-thiadiazol-2-amine
CID 11157399
5-[5-phenyl-6-(4-{[4-(5-pyridin-4-yl-1H-pyrazol-3-yl)piperidin-1-yl]methyl}phenyl)pyridin-3-yl]-1,3,4-thiadiazol-2-amine
CID 11169087
5-{5-phenyl-6-[4-({4-[5-(pyridin-2-yl)-1H-pyrazol-3-yl]piperidin-1-yl}methyl)phenyl]pyridin-3-yl}-1,3,4-thiadiazol-2-amine
CID 11226885
5-{5-phenyl-6-[4-({4-[4-(pyridin-2-yl)-1H-pyrazol-1-yl]piperidin-1-yl}methyl)phenyl]pyridin-3-yl}-1,3,4-thiadiazol-2-amine
CID 11307631
1-(1-{4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenylpyridin-2-yl]benzyl}piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11365019
1-[1-({4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenylpyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H,2H,3H-imidazo[4,5-b]pyridin-2-one
CID 11489861
5-[[6-[3-(Difluoromethyl)-4-fluorophenyl]pyrazolo[4,3-b]pyridin-1-yl]methyl]-1,3,4-thiadiazol-2-amine
CID 155388921
5-[6-[1-(4-Fluorophenyl)-2,2-dipyridin-3-ylethyl]-2-pyridinyl]-1,3,4-thiadiazol-2-amine
CID 67012270
2-Benzyl-5-[4-[6-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyridin-3-yl]piperazin-1-yl]-1,3,4-thiadiazole
CID 168264072
1-[(3R)-1-[[4-[5-(5-amino-1,3,4-thiadiazol-2-yl)-3-phenyl-2-pyridinyl]phenyl]methyl]pyrrolidin-3-yl]-3-pyridin-4-ylurea
CID 11157074
1-ethyl-3-[5-[5-phenyl-6-[4-[[4-(3-pyridin-2-yl-1H-pyrazol-5-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-yl]urea
CID 11193034
5-[5-Phenyl-6-[4-[(4-pyrazolo[5,4-b]pyridin-1-ylpiperidin-1-yl)methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine
CID 11249761

Frequently Asked Questions

What is the IUPAC name of 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The IUPAC name of 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine (CID 11786444) is 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine.
What is the SMILES notation for 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The canonical SMILES for 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is Nc1nnc(-c2cnc(-c3ccc(CN4CCC(n5cc(-c6cnccn6)cn5)CC4)cc3)c(-c3ccccc3)c2)s1.
What is the InChIKey of 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
The InChIKey is JEBHQRKVJAFLBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N9S/c33-32-39-38-31(42-32)25-16-28(23-4-2-1-3-5-23)30(36-17-25)24-8-6-22(7-9-24)20-40-14-10-27(11-15-40)41-21-26(18-37-41)29-19-34-12-13-35-29/h1-9,12-13,16-19,21,27H,10-11,14-15,20H2,(H2,33,39).
What are the key properties of 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine?
5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine has a molecular weight of 571.71 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-phenyl-6-[4-[[4-(4-pyrazin-2-ylpyrazol-1-yl)piperidin-1-yl]methyl]phenyl]-3-pyridinyl]-1,3,4-thiadiazol-2-amine is sourced from PubChem (CID 11786444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).