2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

C25H30N6O3S — CID 143641628

IUPAC2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESC=S(=O)(c1ccc(-c2cccc(CN(C)C)c2)cc1)N1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIInChI=1S/C25H30N6O3S/c1-29(2)18-19-5-4-6-21(15-19)20-7-9-23(10-8-20)35(3,34)31-13-11-30(12-14-31)25-26-16-22(17-27-25)24(32)28-33/h4-10,15-17,33H,3,11-14,18H2,1-2H3,(H,28,32)
InChIKeyYBJSZGIWAGAAIJ-UHFFFAOYSA-N
MW494.62 g/mol
LogP2.14
Rot. Bonds7

About 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide

2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (PubChem CID 143641628) has the molecular formula C25H30N6O3S and a molecular weight of 494.62 g/mol. Its IUPAC name is 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
PubChem CID143641628
Molecular FormulaC25H30N6O3S
Molecular Weight494.62 g/mol
Exact Mass494.21
IUPAC Name2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
SMILESC=S(=O)(c1ccc(-c2cccc(CN(C)C)c2)cc1)N1CCN(c2ncc(C(=O)NO)cn2)CC1
InChIInChI=1S/C25H30N6O3S/c1-29(2)18-19-5-4-6-21(15-19)20-7-9-23(10-8-20)35(3,34)31-13-11-30(12-14-31)25-26-16-22(17-27-25)24(32)28-33/h4-10,15-17,33H,3,11-14,18H2,1-2H3,(H,28,32)
InChIKeyYBJSZGIWAGAAIJ-UHFFFAOYSA-N
XLogP2.14
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.62
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[3-[2-(dimethylamino)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 24803669
N-hydroxy-2-[4-[4-[3-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58844945
2-[4-[4-[2-[(dimethylamino)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 58845010
2-[4-[4-[3,5-bis(trifluoromethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 58845105
N-hydroxy-2-[4-[4-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58845103
N-hydroxy-2-[4-[4-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 10311892
N-hydroxy-2-[4-[2-(naphthalen-2-ylsulfonylamino)ethyl]piperazin-1-yl]pyrimidine-5-carboxamide
CID 10127592
N-hydroxy-2-[8-[3-(methanesulfonamidomethyl)phenyl]-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]pyrimidine-5-carboxamide
CID 11997536
N-hydroxy-2-[4-[4-[3-(pyrrolidin-1-ylmethyl)phenyl]phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxamide;hydrochloride
CID 157389142
2-[4-[4-[2-[[2-(dimethylamino)ethyl-methylamino]methyl]phenyl]phenyl]sulfonylpiperazin-1-yl]-N-methylpyrimidine-5-carboxamide
CID 58899688
N-hydroxy-2-[4-[4-[2-(morpholin-4-ylmethyl)thiophen-3-yl]phenyl]sulfonylpiperazin-1-yl]pyrimidine-5-carboxamide
CID 58845150
2-[4-[4-[4-[3-(dimethylamino)propoxy]phenyl]cyclohexa-2,4-dien-1-yl]sulfonylpiperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide
CID 87273768

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The IUPAC name of 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide (CID 143641628) is 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is C=S(=O)(c1ccc(-c2cccc(CN(C)C)c2)cc1)N1CCN(c2ncc(C(=O)NO)cn2)CC1.
What is the InChIKey of 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
The InChIKey is YBJSZGIWAGAAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3S/c1-29(2)18-19-5-4-6-21(15-19)20-7-9-23(10-8-20)35(3,34)31-13-11-30(12-14-31)25-26-16-22(17-27-25)24(32)28-33/h4-10,15-17,33H,3,11-14,18H2,1-2H3,(H,28,32).
What are the key properties of 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide?
2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide has a molecular weight of 494.62 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[3-[(dimethylamino)methyl]phenyl]phenyl]-methylidene-oxo-λ6-sulfanyl]piperazin-1-yl]-N-hydroxypyrimidine-5-carboxamide is sourced from PubChem (CID 143641628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).