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-amine

C33H30N8S — CID 11226885

IUPAC5-[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-amine
SMILESNc1nnc(-c2cnc(-c3ccc(CN4CCC(c5cc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C33H30N8S/c34-33-40-39-32(42-33)26-18-27(23-6-2-1-3-7-23)31(36-20-26)25-11-9-22(10-12-25)21-41-16-13-24(14-17-41)29-19-30(38-37-29)28-8-4-5-15-35-28/h1-12,15,18-20,24H,13-14,16-17,21H2,(H2,34,40)(H,37,38)
InChIKeyIOTHDTICZAKUMW-UHFFFAOYSA-N
MW570.73 g/mol
LogP6.68
Rot. Bonds7

About 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-amine

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-amine (PubChem CID 11226885) has the molecular formula C33H30N8S and a molecular weight of 570.73 g/mol. Its IUPAC name is 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-amine.

Molecular Properties

Compound Name5-[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-amine
PubChem CID11226885
Molecular FormulaC33H30N8S
Molecular Weight570.73 g/mol
Exact Mass570.23
IUPAC Name5-[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-amine
SMILESNc1nnc(-c2cnc(-c3ccc(CN4CCC(c5cc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C33H30N8S/c34-33-40-39-32(42-33)26-18-27(23-6-2-1-3-7-23)31(36-20-26)25-11-9-22(10-12-25)21-41-16-13-24(14-17-41)29-19-30(38-37-29)28-8-4-5-15-35-28/h1-12,15,18-20,24H,13-14,16-17,21H2,(H2,34,40)(H,37,38)
InChIKeyIOTHDTICZAKUMW-UHFFFAOYSA-N
XLogP6.68
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-amine?
The IUPAC name of 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-amine (CID 11226885) is 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-amine.
What is the SMILES notation for 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-amine?
The canonical SMILES for 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-amine is Nc1nnc(-c2cnc(-c3ccc(CN4CCC(c5cc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1.
What is the InChIKey of 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-amine?
The InChIKey is IOTHDTICZAKUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8S/c34-33-40-39-32(42-33)26-18-27(23-6-2-1-3-7-23)31(36-20-26)25-11-9-22(10-12-25)21-41-16-13-24(14-17-41)29-19-30(38-37-29)28-8-4-5-15-35-28/h1-12,15,18-20,24H,13-14,16-17,21H2,(H2,34,40)(H,37,38).
What are the key properties of 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-amine?
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-amine has a molecular weight of 570.73 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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-amine is sourced from PubChem (CID 11226885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).