N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide

C24H23N5OS — CID 158723747

IUPACN-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCSCC4)cc3)n2)cc1
InChIInChI=1S/C24H23N5OS/c25-10-12-27-24(30)20-5-3-19(4-6-20)22-9-11-26-23(28-22)17-18-1-7-21(8-2-18)29-13-15-31-16-14-29/h1-9,11H,12-17H2,(H,27,30)
InChIKeyIKFUHVRXKDWFFQ-UHFFFAOYSA-N
MW429.55 g/mol
LogP3.54
Rot. Bonds6

About N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide

N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide (PubChem CID 158723747) has the molecular formula C24H23N5OS and a molecular weight of 429.55 g/mol. Its IUPAC name is N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
PubChem CID158723747
Molecular FormulaC24H23N5OS
Molecular Weight429.55 g/mol
Exact Mass429.16
IUPAC NameN-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCSCC4)cc3)n2)cc1
InChIInChI=1S/C24H23N5OS/c25-10-12-27-24(30)20-5-3-19(4-6-20)22-9-11-26-23(28-22)17-18-1-7-21(8-2-18)29-13-15-31-16-14-29/h1-9,11H,12-17H2,(H,27,30)
InChIKeyIKFUHVRXKDWFFQ-UHFFFAOYSA-N
XLogP3.54
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.55
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N-(cyanomethyl)-4-[2-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]pyrimidin-4-yl]benzamide
CID 161042633
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 159699553
N-(cyanomethyl)-4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]benzamide
CID 58228974
N-(cyanomethyl)-4-[2-[[4-[4-(hydroxymethyl)piperidin-1-yl]phenyl]methyl]-5-methylpyrimidin-4-yl]benzamide
CID 158730778
N-(aminomethyl)-4-[2-(4-thiomorpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 70864429
N-(cyanomethyl)-4-[2-[[2-methoxy-4-[2-(1-methylpiperidin-4-yl)acetyl]phenyl]methyl]pyrimidin-4-yl]benzamide
CID 161234006
N-(cyanomethyl)-4-[2-[4-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)anilino]pyrimidin-4-yl]benzamide
CID 72715086
3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
CID 159191974
N-(cyanomethyl)-4-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)anilino]pyrimidin-4-yl]benzamide
CID 72714990
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide?
The IUPAC name of N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide (CID 158723747) is N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide is N#CCNC(=O)c1ccc(-c2ccnc(Cc3ccc(N4CCSCC4)cc3)n2)cc1.
What is the InChIKey of N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide?
The InChIKey is IKFUHVRXKDWFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5OS/c25-10-12-27-24(30)20-5-3-19(4-6-20)22-9-11-26-23(28-22)17-18-1-7-21(8-2-18)29-13-15-31-16-14-29/h1-9,11H,12-17H2,(H,27,30).
What are the key properties of N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide?
N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide has a molecular weight of 429.55 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-[2-[(4-thiomorpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 158723747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).