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

C36H35N9OS — CID 11193034

IUPAC1-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
SMILESCCNC(=O)Nc1nnc(-c2cnc(-c3ccc(CN4CCC(c5cc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C36H35N9OS/c1-2-37-35(46)40-36-44-43-34(47-36)28-20-29(25-8-4-3-5-9-25)33(39-22-28)27-13-11-24(12-14-27)23-45-18-15-26(16-19-45)31-21-32(42-41-31)30-10-6-7-17-38-30/h3-14,17,20-22,26H,2,15-16,18-19,23H2,1H3,(H,41,42)(H2,37,40,44,46)
InChIKeySGVSAMKSKMVUHO-UHFFFAOYSA-N
MW641.81 g/mol
LogP7.24
Rot. Bonds9

About 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

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 (PubChem CID 11193034) has the molecular formula C36H35N9OS and a molecular weight of 641.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID11193034
Molecular FormulaC36H35N9OS
Molecular Weight641.81 g/mol
Exact Mass641.27
IUPAC Name1-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
SMILESCCNC(=O)Nc1nnc(-c2cnc(-c3ccc(CN4CCC(c5cc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1
InChIInChI=1S/C36H35N9OS/c1-2-37-35(46)40-36-44-43-34(47-36)28-20-29(25-8-4-3-5-9-25)33(39-22-28)27-13-11-24(12-14-27)23-45-18-15-26(16-19-45)31-21-32(42-41-31)30-10-6-7-17-38-30/h3-14,17,20-22,26H,2,15-16,18-19,23H2,1H3,(H,41,42)(H2,37,40,44,46)
InChIKeySGVSAMKSKMVUHO-UHFFFAOYSA-N
XLogP7.24
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1nnc(-c2cnc(-c3ccc(CN4CCC(c5cc(-c6ccccn6)n[nH]5)CC4)cc3)c(-c3ccccc3)c2)s1.
What is the InChIKey of 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?
The InChIKey is SGVSAMKSKMVUHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N9OS/c1-2-37-35(46)40-36-44-43-34(47-36)28-20-29(25-8-4-3-5-9-25)33(39-22-28)27-13-11-24(12-14-27)23-45-18-15-26(16-19-45)31-21-32(42-41-31)30-10-6-7-17-38-30/h3-14,17,20-22,26H,2,15-16,18-19,23H2,1H3,(H,41,42)(H2,37,40,44,46).
What are the key properties of 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?
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 has a molecular weight of 641.81 g/mol, XLogP of 7.24, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11193034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).