N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide

C28H26N8O4S — CID 58148371

IUPACN-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide
SMILESO=C1CN(c2cc(C(=O)Nc3ccccc3-c3nnc(C(=O)N4CCOCC4)s3)nc(-c3ccccc3)n2)CCN1
InChIInChI=1S/C28H26N8O4S/c37-23-17-36(11-10-29-23)22-16-21(30-24(32-22)18-6-2-1-3-7-18)25(38)31-20-9-5-4-8-19(20)26-33-34-27(41-26)28(39)35-12-14-40-15-13-35/h1-9,16H,10-15,17H2,(H,29,37)(H,31,38)
InChIKeyXFDBMCYNUCDCQA-UHFFFAOYSA-N
MW570.64 g/mol
LogP2.32
Rot. Bonds6

About N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide

N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide (PubChem CID 58148371) has the molecular formula C28H26N8O4S and a molecular weight of 570.64 g/mol. Its IUPAC name is N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide
PubChem CID58148371
Molecular FormulaC28H26N8O4S
Molecular Weight570.64 g/mol
Exact Mass570.18
IUPAC NameN-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide
SMILESO=C1CN(c2cc(C(=O)Nc3ccccc3-c3nnc(C(=O)N4CCOCC4)s3)nc(-c3ccccc3)n2)CCN1
InChIInChI=1S/C28H26N8O4S/c37-23-17-36(11-10-29-23)22-16-21(30-24(32-22)18-6-2-1-3-7-18)25(38)31-20-9-5-4-8-19(20)26-33-34-27(41-26)28(39)35-12-14-40-15-13-35/h1-9,16H,10-15,17H2,(H,29,37)(H,31,38)
InChIKeyXFDBMCYNUCDCQA-UHFFFAOYSA-N
XLogP2.32
TPSA142.54 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.64
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

2-phenyl-N-[2-(5-phenyl-1,3-thiazol-2-yl)phenyl]-6-piperazin-1-ylpyrimidine-4-carboxamide
CID 58148545
N-(2-acetylphenyl)-6-morpholin-4-yl-2-phenylpyrimidine-4-carboxamide
CID 58148531
[6-(azepan-1-yl)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853497
N-(3,5-dimethylphenyl)-6-morpholin-4-yl-2-phenylpyrimidine-4-carboxamide
CID 112853445
6-morpholin-4-yl-2-phenyl-N-propan-2-ylpyrimidine-4-carboxamide
CID 112851592
N-(2-methylphenyl)-2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carboxamide
CID 112852671
6-[4-(2-methoxyethyl)piperazin-1-yl]-2-phenyl-N-[2-([1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]pyrimidine-4-carboxamide;hydrochloride
CID 66867764
2-phenyl-6-piperazin-1-ylpyrimidine-4-carboxamide
CID 141154526
(2-phenyl-6-pyrrolidin-1-ylpyrimidin-4-yl)-pyrrolidin-1-ylmethanone
CID 112852618
6-(3-oxopiperazin-1-yl)-2,5-diphenylpyrimidine-4-carboxamide
CID 142784763
[6-(2-methylanilino)-2-phenylpyrimidin-4-yl]-morpholin-4-ylmethanone
CID 112853499
N-[(2-methylphenyl)methyl]-6-morpholin-4-yl-2-phenylpyrimidine-4-carboxamide
CID 112853415

Frequently Asked Questions

What is the IUPAC name of N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide?
The IUPAC name of N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide (CID 58148371) is N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide.
What is the SMILES notation for N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide?
The canonical SMILES for N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide is O=C1CN(c2cc(C(=O)Nc3ccccc3-c3nnc(C(=O)N4CCOCC4)s3)nc(-c3ccccc3)n2)CCN1.
What is the InChIKey of N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide?
The InChIKey is XFDBMCYNUCDCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N8O4S/c37-23-17-36(11-10-29-23)22-16-21(30-24(32-22)18-6-2-1-3-7-18)25(38)31-20-9-5-4-8-19(20)26-33-34-27(41-26)28(39)35-12-14-40-15-13-35/h1-9,16H,10-15,17H2,(H,29,37)(H,31,38).
What are the key properties of N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide?
N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide has a molecular weight of 570.64 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-(morpholine-4-carbonyl)-1,3,4-thiadiazol-2-yl]phenyl]-6-(3-oxopiperazin-1-yl)-2-phenylpyrimidine-4-carboxamide is sourced from PubChem (CID 58148371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).