N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide

C33H29BrN8O4S2 — CID 174992867

IUPACN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1.COc1ccc(-c2cnccc2Nc2ccc(-c3nnc(NC(C)=O)s3)cc2)cc1OC
InChIInChI=1S/C23H21N5O3S.C10H8BrN3OS/c1-14(29)25-23-28-27-22(32-23)15-4-7-17(8-5-15)26-19-10-11-24-13-18(19)16-6-9-20(30-2)21(12-16)31-3;1-6(15)12-10-14-13-9(16-10)7-2-4-8(11)5-3-7/h4-13H,1-3H3,(H,24,26)(H,25,28,29);2-5H,1H3,(H,12,14,15)
InChIKeyVZEGUTMGCZIUCZ-UHFFFAOYSA-N
MW745.68 g/mol
LogP7.91
Rot. Bonds9

About N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide

N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 174992867) has the molecular formula C33H29BrN8O4S2 and a molecular weight of 745.68 g/mol. Its IUPAC name is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
PubChem CID174992867
Molecular FormulaC33H29BrN8O4S2
Molecular Weight745.68 g/mol
Exact Mass744.09
IUPAC NameN-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide
SMILESCC(=O)Nc1nnc(-c2ccc(Br)cc2)s1.COc1ccc(-c2cnccc2Nc2ccc(-c3nnc(NC(C)=O)s3)cc2)cc1OC
InChIInChI=1S/C23H21N5O3S.C10H8BrN3OS/c1-14(29)25-23-28-27-22(32-23)15-4-7-17(8-5-15)26-19-10-11-24-13-18(19)16-6-9-20(30-2)21(12-16)31-3;1-6(15)12-10-14-13-9(16-10)7-2-4-8(11)5-3-7/h4-13H,1-3H3,(H,24,26)(H,25,28,29);2-5H,1H3,(H,12,14,15)
InChIKeyVZEGUTMGCZIUCZ-UHFFFAOYSA-N
XLogP7.91
TPSA153.14 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.68
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The IUPAC name of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide (CID 174992867) is N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The canonical SMILES for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide is CC(=O)Nc1nnc(-c2ccc(Br)cc2)s1.COc1ccc(-c2cnccc2Nc2ccc(-c3nnc(NC(C)=O)s3)cc2)cc1OC.
What is the InChIKey of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
The InChIKey is VZEGUTMGCZIUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S.C10H8BrN3OS/c1-14(29)25-23-28-27-22(32-23)15-4-7-17(8-5-15)26-19-10-11-24-13-18(19)16-6-9-20(30-2)21(12-16)31-3;1-6(15)12-10-14-13-9(16-10)7-2-4-8(11)5-3-7/h4-13H,1-3H3,(H,24,26)(H,25,28,29);2-5H,1H3,(H,12,14,15).
What are the key properties of N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide?
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 745.68 g/mol, XLogP of 7.91, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]acetamide;N-[5-[4-[[3-(3,4-dimethoxyphenyl)-4-pyridinyl]amino]phenyl]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 174992867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).