N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

C30H24ClN7O5S — CID 155564842

IUPACN-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)C2CC2)cc1)Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1
InChIInChI=1S/C30H24ClN7O5S/c31-26-16-23(33-28(39)19-4-2-14-32-17-19)10-13-25(26)27-36-29(43-37-27)18-3-1-5-22(15-18)35-30(40)34-20-6-8-21(9-7-20)38-44(41,42)24-11-12-24/h1-10,13-17,24,38H,11-12H2,(H,33,39)(H2,34,35,40)
InChIKeySPEHFKPNRHXEMI-UHFFFAOYSA-N
MW630.09 g/mol
LogP6.25
Rot. Bonds9

About N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide

N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (PubChem CID 155564842) has the molecular formula C30H24ClN7O5S and a molecular weight of 630.09 g/mol. Its IUPAC name is N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
PubChem CID155564842
Molecular FormulaC30H24ClN7O5S
Molecular Weight630.09 g/mol
Exact Mass629.12
IUPAC NameN-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide
SMILESO=C(Nc1ccc(NS(=O)(=O)C2CC2)cc1)Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1
InChIInChI=1S/C30H24ClN7O5S/c31-26-16-23(33-28(39)19-4-2-14-32-17-19)10-13-25(26)27-36-29(43-37-27)18-3-1-5-22(15-18)35-30(40)34-20-6-8-21(9-7-20)38-44(41,42)24-11-12-24/h1-10,13-17,24,38H,11-12H2,(H,33,39)(H2,34,35,40)
InChIKeySPEHFKPNRHXEMI-UHFFFAOYSA-N
XLogP6.25
TPSA168.21 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.09
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The IUPAC name of N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide (CID 155564842) is N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The canonical SMILES for N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is O=C(Nc1ccc(NS(=O)(=O)C2CC2)cc1)Nc1cccc(-c2nc(-c3ccc(NC(=O)c4cccnc4)cc3Cl)no2)c1.
What is the InChIKey of N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
The InChIKey is SPEHFKPNRHXEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClN7O5S/c31-26-16-23(33-28(39)19-4-2-14-32-17-19)10-13-25(26)27-36-29(43-37-27)18-3-1-5-22(15-18)35-30(40)34-20-6-8-21(9-7-20)38-44(41,42)24-11-12-24/h1-10,13-17,24,38H,11-12H2,(H,33,39)(H2,34,35,40).
What are the key properties of N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide?
N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide has a molecular weight of 630.09 g/mol, XLogP of 6.25, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[5-[3-[[4-(cyclopropylsulfonylamino)phenyl]carbamoylamino]phenyl]-1,2,4-oxadiazol-3-yl]phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 155564842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).