3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

C24H24N4O3S2 — CID 30463979

IUPAC3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C24H24N4O3S2/c1-2-11-25-33(30,31)22-10-6-9-20(16-22)24(29)28-14-12-27(13-15-28)17-21-18-32-23(26-21)19-7-4-3-5-8-19/h1,3-10,16,18,25H,11-15,17H2
InChIKeyNRCNXRUBPDCODA-UHFFFAOYSA-N
MW480.62 g/mol
LogP2.68
Rot. Bonds7

About 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide

3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (PubChem CID 30463979) has the molecular formula C24H24N4O3S2 and a molecular weight of 480.62 g/mol. Its IUPAC name is 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.

Molecular Properties

Compound Name3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
PubChem CID30463979
Molecular FormulaC24H24N4O3S2
Molecular Weight480.62 g/mol
Exact Mass480.13
IUPAC Name3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
SMILESC#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1
InChIInChI=1S/C24H24N4O3S2/c1-2-11-25-33(30,31)22-10-6-9-20(16-22)24(29)28-14-12-27(13-15-28)17-21-18-32-23(26-21)19-7-4-3-5-8-19/h1,3-10,16,18,25H,11-15,17H2
InChIKeyNRCNXRUBPDCODA-UHFFFAOYSA-N
XLogP2.68
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.62
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-enylbenzenesulfonamide
CID 24608918
3-[4-[(2-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 31114867
[3-(dimethylamino)phenyl]-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30086319
[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 71780646
3-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 134061815
(3,4-dimethoxyphenyl)-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methanone
CID 30463113
3-[4-(2-chlorophenyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 27005566
3-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 34821856
3-[4-(2-cyclopentylacetyl)piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide
CID 46610186
methyl 3-[[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]benzoate
CID 30410977
2-(methylamino)-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]ethanone
CID 120703470
2,2-dimethyl-1-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]propan-1-one
CID 37274617

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The IUPAC name of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide (CID 30463979) is 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide.
What is the SMILES notation for 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The canonical SMILES for 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is C#CCNS(=O)(=O)c1cccc(C(=O)N2CCN(Cc3csc(-c4ccccc4)n3)CC2)c1.
What is the InChIKey of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
The InChIKey is NRCNXRUBPDCODA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3S2/c1-2-11-25-33(30,31)22-10-6-9-20(16-22)24(29)28-14-12-27(13-15-28)17-21-18-32-23(26-21)19-7-4-3-5-8-19/h1,3-10,16,18,25H,11-15,17H2.
What are the key properties of 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide?
3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide has a molecular weight of 480.62 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-phenyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-N-prop-2-ynylbenzenesulfonamide is sourced from PubChem (CID 30463979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).